IngredientID 11205

Arachidonate

C20H32O2

Relationship Network

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Trial: 2Experiment: 5Herb: 12Ingredient: 1Target: 12Links: 31

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 11205
Core Entity Id: 15620
Source Entity Count: 1
Preferred Name: Arachidonate
Name En
Pubchem Id: 444899
Smiles Canonical: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O
Molecular Formula: C20H32O2
Molecular Weight: 304.4740
Inchikey: YZXBAPSDXZZRGB-DOFZRALJSA-N
Inchi: InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-
Isomeric Smiles: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O
Cas Id: 506-32-1
Ob Score: 45.5730
Mol Logp: 6.2167
Num H Donors: 1
Num H Acceptors: 1
Num Rotatable Bonds: 14
Drug Likeness: 0.3050
Polar Surface Area: 37.2900
Molecular Volume: 281.9400
Alogp: 6.4390

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

Arachidonate

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Arachidonate

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Arachidonate

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Arachidonate

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Arachidonic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Arachidonic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Arachidonic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Arachidonic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

arachidonate

Role

preferred

Source

TCMBank

Preferred

Yes

Name

arachidonate

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

arachidonic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

荒野独行菜;北美葶苈子;小叶贯众;蒲黄

Role

TCM_name

Source

TCMBank

Preferred

Name

HUANG YE DU XING CAI;BEI MEI TING LI ZI;XIAO YE GUAN ZHONG;PU HUANG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Field Pepperwort;Virginia Pepperweed Seed;Matteuccia Frond;Longbract Cattail Pollen

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(14C)Arachidonic acid

Role

alias

Source

TCMBank

Preferred

Name

(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoic acid

Role

alias

Source

TCMBank

Preferred

Name

(5Z,8Z,11Z,14Z)-5,8,11,14-Eikosatetraensaeure

Role

alias

Source

TCMBank

Preferred

Name

(5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoic acid

Role

alias

Source

TCMBank

Preferred

Name

(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid

Role

alias

Source

HERB_v2

Preferred

Name

(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid

Role

alias

Source

TCMBank

Preferred

Name

(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(all-Z)-5,8,11,14-Eicosatetraenoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(all-Z)-5,8,11,14-Eicosatetraenoic acid

Role

alias

Source

TCMBank

Preferred

Name

(all-Z)-5,8,11,14-Eicosatetraenoic acid

Role

alias

Source

HERB_v2

Preferred

Name

10931_FLUKA

Role

alias

Source

TCMBank

Preferred

Name

3435-81-2

Role

alias

Source

TCMBank

Preferred

Name

5,8,11,14-Eicosatetraenoic acid / 5,8,11,14-icosatetraenoic acid

Role

alias

Source

TCMBank

Preferred

Name

5,8,11,14-Eicosatetraenoic acid, (all-Z)-

Role

alias

Source

itcmdb_public

Preferred

Name

5,8,11,14-Eicosatetraenoic acid, (all-Z)-

Role

alias

Source

HERB_v2

Preferred

Name

5,8,11,14-Eicosatetraenoic acid, (all-Z)-

Role

alias

Source

TCMBank

Preferred

Name

5,8,11,14-Eicosatetraenoic acid, labeled with carbon-14, (all-Z)-

Role

alias

Source

TCMBank

Preferred

Name

5,8,11,14-icosatetraenoate

Role

alias

Source

TCMBank

Preferred

Name

506-32-1

Role

alias

Source

itcmdb_public

Preferred

Name

506-32-1

Role

alias

Source

TCMBank

Preferred

Name

506-32-1

Role

alias

Source

HERB_v2

Preferred

Name

5Z,8Z,11Z,14Z-eicosatetraenoic acid

Role

alias

Source

TCMBank

Preferred

Name

5Z,8Z,11Z,14Z-icosatetraenoic acid

Role

alias

Source

TCMBank

Preferred

Name

7771-44-0

Role

alias

Source

TCMBank

Preferred

Name

93444-49-6

Role

alias

Source

TCMBank

Preferred

Name

A3555_SIGMA

Role

alias

Source

TCMBank

Preferred

Name

A3925_SIGMA

Role

alias

Source

TCMBank

Preferred

Name

A9673_SIGMA

Role

alias

Source

TCMBank

Preferred

Name

ACD

Role

alias

Source

TCMBank

Preferred

Name

ACM3435812

Role

alias

Source

TCMBank

Preferred

Name

AI3-09613

Role

alias

Source

TCMBank

Preferred

Name

AIDS045704

Role

alias

Source

TCMBank

Preferred

Name

ARACHIDONIC ACID, [1-14C]-

Role

alias

Source

TCMBank

Preferred

Name

Arachidonic acid-carboxy-14C

Role

alias

Source

TCMBank

Preferred

Name

Arachidonsaeure

Role

alias

Source

TCMBank

Preferred

Name

Arachidonsaeure

Role

alias

Source

itcmdb_public

Preferred

Name

Arachidonsaeure

Role

alias

Source

HERB_v2

Preferred

Name

BSPBio_001539

Role

alias

Source

TCMBank

Preferred

Name

Bio1_000234

Role

alias

Source

TCMBank

Preferred

Name

Bio1_000723

Role

alias

Source

TCMBank

Preferred

Name

Bio1_001212

Role

alias

Source

TCMBank

Preferred

Name

Bio2_000259

Role

alias

Source

TCMBank

Preferred

Name

Bio2_000739

Role

alias

Source

TCMBank

Preferred

Name

C00219

Role

alias

Source

TCMBank

Preferred

Name

CBiol_001948

Role

alias

Source

TCMBank

Preferred

Name

CCRIS 6312

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:15843

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:36306

Role

alias

Source

TCMBank

Preferred

Name

DTXSID40473870

Role

alias

Source

TCMBank

Preferred

Name

DivK1c_006823

Role

alias

Source

TCMBank

Preferred

Name

EINECS 208-033-4

Role

alias

Source

TCMBank

Preferred

Name

Eicosanetetraenoic acid

Role

alias

Source

TCMBank

Preferred

Name

IDI1_034009

Role

alias

Source

TCMBank

Preferred

Name

Icosa-5,8,11,14-tetraenoic acid

Role

alias

Source

TCMBank

Preferred

Name

Immunocytophyte

Role

alias

Source

itcmdb_public

Preferred

Name

Immunocytophyte

Role

alias

Source

HERB_v2

Preferred

Name

KBio1_001767

Role

alias

Source

TCMBank

Preferred

Name

KBio2_000259

Role

alias

Source

TCMBank

Preferred

Name

KBio2_000511

Role

alias

Source

TCMBank

Preferred

Name

KBio2_002827

Role

alias

Source

TCMBank

Preferred

Name

KBio2_003079

Role

alias

Source

TCMBank

Preferred

Name

KBio2_005395

Role

alias

Source

TCMBank

Preferred

Name

KBio2_005647

Role

alias

Source

TCMBank

Preferred

Name

KBio3_000517

Role

alias

Source

TCMBank

Preferred

Name

KBio3_000518

Role

alias

Source

TCMBank

Preferred

Name

KBioGR_000259

Role

alias

Source

TCMBank

Preferred

Name

KBioGR_001370

Role

alias

Source

TCMBank

Preferred

Name

KBioSS_000259

Role

alias

Source

TCMBank

Preferred

Name

KBioSS_000511

Role

alias

Source

TCMBank

Preferred

Name

LMFA01030001

Role

alias

Source

TCMBank

Preferred

Name

LMFA01030393

Role

alias

Source

TCMBank

Preferred

Name

NCGC00094608-01

Role

alias

Source

TCMBank

Preferred

Name

NCGC00094608-02

Role

alias

Source

TCMBank

Preferred

Name

NCGC00094608-03

Role

alias

Source

TCMBank

Preferred

Name

NCGC00094608-04

Role

alias

Source

TCMBank

Preferred

Name

ST069383

Role

alias

Source

TCMBank

Preferred

Name

SpecPlus_000727

Role

alias

Source

TCMBank

Preferred

Name

Spectrum4_000905

Role

alias

Source

TCMBank

Preferred

Name

Spectrum5_001910

Role

alias

Source

TCMBank

Preferred

Name

Spectrum_000091

Role

alias

Source

TCMBank

Preferred

Name

all-cis-5,8,11,14-eicosatetraenoic acid

Role

alias

Source

HERB_v2

Preferred

Name

all-cis-5,8,11,14-eicosatetraenoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

all-cis-5,8,11,14-eicosatetraenoic acid

Role

alias

Source

TCMBank

Preferred

Name

arachidonate

Role

alias

Source

HERB_v2

Preferred

Name

arachidonate

Role

alias

Source

itcmdb_public

Preferred

Name

arachidonic acid

Role

alias

Source

itcmdb_public

Preferred

Name

arachidonic acid

Role

alias

Source

HERB_v2

Preferred

Name

arachidonicacid

Role

alias

Source

TCMBank

Preferred

Name

cis,cis,cis,cis-5,8,11,14-Eicosatetraenoic acid

Role

alias

Source

TCMBank

Preferred

Name

cis-5,8,11,14-Eicosatetraenoic acid

Role

alias

Source

HERB_v2

Preferred

Name

cis-5,8,11,14-Eicosatetraenoic acid

Role

alias

Source

TCMBank

Preferred

Name

cis-5,8,11,14-Eicosatetraenoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

cis-Delta(5,8,11,14)-eicosatetraenoic acid

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Arachidonic Acid荒野独行菜;北美葶苈子;小叶贯众;蒲黄HUANG YE DU XING CAI;BEI MEI TING LI ZI;XIAO YE GUAN ZHONG;PU HUANGField Pepperwort;Virginia Pepperweed Seed;Matteuccia Frond;Longbract Cattail Pollen(14C)Arachidonic acid(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoic acid(5Z,8Z,11Z,14Z)-5,8,11,14-Eikosatetraensaeure(5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoic acid(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid(all-Z)-5,8,11,14-Eicosatetraenoic acid10931_FLUKA3435-81-25,8,11,14-Eicosatetraenoic acid / 5,8,11,14-icosatetraenoic acid5,8,11,14-Eicosatetraenoic acid, (all-Z)-5,8,11,14-Eicosatetraenoic acid, labeled with carbon-14, (all-Z)-5,8,11,14-icosatetraenoate506-32-15Z,8Z,11Z,14Z-eicosatetraenoic acid5Z,8Z,11Z,14Z-icosatetraenoic acid7771-44-093444-49-6A3555_SIGMAA3925_SIGMAA9673_SIGMAACDACM3435812AI3-09613AIDS045704ARACHIDONIC ACID, [1-14C]-Arachidonic acid-carboxy-14CArachidonsaeureBSPBio_001539Bio1_000234Bio1_000723Bio1_001212Bio2_000259Bio2_000739C00219CBiol_001948CCRIS 6312CHEBI:15843CHEBI:36306DTXSID40473870DivK1c_006823EINECS 208-033-4Eicosanetetraenoic acidIDI1_034009Icosa-5,8,11,14-tetraenoic acidImmunocytophyteKBio1_001767KBio2_000259KBio2_000511KBio2_002827KBio2_003079KBio2_005395KBio2_005647KBio3_000517KBio3_000518KBioGR_000259KBioGR_001370KBioSS_000259KBioSS_000511LMFA01030001LMFA01030393NCGC00094608-01NCGC00094608-02NCGC00094608-03NCGC00094608-04ST069383SpecPlus_000727Spectrum4_000905Spectrum5_001910Spectrum_000091all-cis-5,8,11,14-eicosatetraenoic acidarachidonicacidcis,cis,cis,cis-5,8,11,14-Eicosatetraenoic acidcis-5,8,11,14-Eicosatetraenoic acidcis-Delta(5,8,11,14)-eicosatetraenoic acid

Cross References

Trusted external identifiers retained for this final record.

Cas

506-32-193444-49-6

Herb

HBIN016571HBIN016572

Npass

NPC140737NPC319027

Tcmid

159923111

Tcmsp

MOL001439MOL005320

Sym Map

SMIT00459SMIT07096SMIT14360

Tcm Id

1009610097100981093210933114541145513685136861368713688137701377114344146851468614687150481504915050163371767817679176801768118868188691887018871188721887318874216426719

Pub Chem

4448995460265

Tcmbank

TCMBANKIN002879TCMBANKIN016731TCMBANKIN050911

Drug Bank

DB04557

Etcm Ingredient

Arachidonic acidarachidonate

Itcmdb Generated

ITX-INGREDIENT-5C8C3669CB6DITX-INGREDIENT-777B0B98B85FITX-INGREDIENT-F8462B0D0729

Attributes

Merged source attributes and domain-specific metadata.

2.84535

3.37263

3.41087

Bic

0.60533

Cic

1.61408

Phi

16.5104

Sic

0.63805

Log D

4.999

Sc 0

Sc 1

Sc 2

Type

Blood ingredients,Other ingredients,Metabolic ingredientsOther ingredients

Alog P

6.439

Chi 0

16.3053

Chi 1

10.77

Chi 2

7.83937

In Ch I

InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-

Mol Wt

304.474

Pmi X

204.953

Cas Id

506-32-1

Energy

5.97

Sc 3 C

Sc 3 P

Smiles

C([H])([H])(C([H])([H])\C([H])=C([H])/C([H])([H])\C([H])=C([H])/C([H])([H])\C([H])=C([H])/C([H])([H])\C([H])=C([H])/C([H])([H])C([H])([H])C([H])([H])C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])[H]CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCCCCCC=CCC=CCC=CCC=CCCCC(=O)[O-]

Zagreb

Chi 3 C

0.40824

Chi 3 P

4.88502

Chi V 0

14.0453

Chi V 1

8.58771

Chi V 2

5.37447

Kappa 1

Kappa 2

19.0476

Kappa 3

21.0526

Mol Log P

6.216700000000006

Sc 3 Ch

Version

v1,v2

Alog P Mr

99.954

Chi 3 Ch

Dipole X

7.97499

Dipole Y

-11.43

Dipole Z

-0.01874

Iac Mean

1.15417

In Ch Ikey

YZXBAPSDXZZRGB-DOFZRALJSA-N

Is Chiral

Ob Score

45.57345.5732499145.57325

Suppress

Tcm Name

荒野独行菜;北美葶苈子;小叶贯众;蒲黄

Admet Bbb

1.233

Chi V 3 C

0.06454

Chi V 3 P

3.21894

Es Sum D O

10.313

Es Sum T N

E Adj Equ

200.089

E Adj Mag

226.477

Hba Count

Hbd Count

Iac Total

62.3254

Jurs Rasa

0.8292

Jurs Rncg

0.19894

Jurs Rncs

10.6154

Jurs Rpcg

0.88424

Jurs Rpcs

9.39704

Jurs Rpsa

0.17079

Jurs Sasa

626.823

Jurs Tasa

519.764

Jurs Tpsa

107.059

Num Atoms

Num Bonds

Num Rings

Shadow Xy

103

Shadow Xz

55.3804

Shadow Yz

33.1844

Shadow Nu

5.52008

Tcm Name2

HUANG YE DU XING CAI;BEI MEI TING LI ZI;XIAO YE GUAN ZHONG;PU HUANG

V Adj Equ

206

V Adj Mag

226.477

Mol2 Path

/TCM_database/2003_3d_all/562.mol2

Reference

2, 658, 660

Chi V 3 Ch

Dipole Mag

13.9372

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

8.493

Es Sum Ss O

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

20.59

Kappa 2 Am

17.641

Kappa 3 Am

19.6469

Num Hdonors

Num Chains

Num Rings3

Num Rings4

Num Rings5

Num Rings6

Num Rings7

Num Rings8

Es Count D O

Es Count T N

Es Sum Aa Ch

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

17.418

Es Sum Dss C

-0.713

Es Sum S Ch3

2.231

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-547.119

Jurs Dpsa 3

64.1482

Jurs Fnsa 1

0.93642

Jurs Fnsa 2

-1.56158

Jurs Fnsa 3

-0.09639

Jurs Fpsa 1

0.06357

Jurs Fpsa 2

0.01856

Jurs Fpsa 3

0.00595

Jurs Pnsa 1

586.971

Jurs Pnsa 2

-978.833

Jurs Pnsa 3

-60.4168

Jurs Ppsa 1

39.8518

Jurs Ppsa 3

3.73136

Jurs Wnsa 1

367.927

Jurs Wnsa 2

-613.555

Jurs Wnsa 3

-37.8707

Jurs Wpsa 1

24.98

Jurs Wpsa 3

2.3389

Num Pi Bonds

Tcm Name En

Field Pepperwort;Virginia Pepperweed Seed;Matteuccia Frond;Longbract Cattail Pollen

Admet Psa 2 D

38.116

Es Count Aa N

Es Count Aa O

Es Count D Nh

Es Count Dd C

Es Count Ds N

Es Count S Oh

Es Count Ss O

Es Count T Ch

Es Count Ts C

Es Sum Ss Ch2

9.921

Es Sum Ss Nh2

Es Sum Sss Ch

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

6.439

Admet Ext Ppb

2.49896

Drug Likeness

0.305

Es Count Aa Ch

Es Count Aa Nh

Es Count Aaa C

Es Count Aas C

Es Count Aas N

Es Count D Ch2

Es Count Dds N

Es Count Ds Ch

Es Count Dss C

Es Count S Ch3

Es Count S Nh2

Es Count S Nh3

Es Count Ss Nh

Es Count Sss N

Es Sum Sssss P

Num Hacceptors

Num Fragments

Num Hydrogens

Num Ring Bonds

Organic Count

Rad Of Gyration

4.62559

Shadow Xyfrac

0.46168

Shadow Xzfrac

0.84375

Shadow Yzfrac

0.82109

Strain Energy

4.47

Es Count Ss Ch2

Es Count Ss Nh2

Es Count Sss Ch

Es Count Sss Nh

Es Count Ssss C

Es Count Ssss N

Molecular Mass

304.24

Molecular Sasa

623.733

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

19.0346

Shadow Ylength

11.7204

Shadow Zlength

3.44824

Admet Bbb Level

Isomeric Smiles

CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O

Molecular Savol

539.332

Molecule Weight

304.52

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-0.483584

Admet Solubility

-4.688

Canonical Smiles

CCCCCC=CCC=CCC=CCC=CCCCC(=O)O

Herb Alias Names

arachidonic acid506-32-1(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acidImmunocytophyte(all-Z)-5,8,11,14-Eicosatetraenoic acidcis-5,8,11,14-Eicosatetraenoic acid5,8,11,14-Eicosatetraenoic acid, (all-Z)-all-cis-5,8,11,14-eicosatetraenoic acidArachidonsaeure

Minimized Energy

1.5

Molecular Weight

303.230304.240

Molecular Volume

281.94

Molecular Weight

304.467304.47304.5 g/mol

Molecule Formula

C20H32O2

Num Macro Chains

Molecular Formula

C20H31O2-C20H32O2

Molecular Formula

C20H32O2

Molecular Formula

C20H32O2

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

78.9921

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-8.066

Admet Ext Hepatotoxic

-14.4648

Admet Unknown Alog P98

Molecular Surface Area

373.57

Num Explicit Hydrogens

Num H Donors Lipinski

Num Pseudo Stereo Atoms

Admet Absorption Level

Admet Solubility Level

Admet Ext Ppb#Prediction

Num H Acceptors Lipinski

Molecular Polar Surface Area

37.29

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.126

Admet Ext Ppb Applicability#Md

9.74479

Fda Maximum Daily Dose (Fdamdd)

0.019

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

12.5895

Admet Ext Ppb Applicability#Mdpvalue

0.951713

Molecular Fractional Polar Surface Area

0.099

Admet Ext Hepatotoxic Applicability#Md

7.13245

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.000793

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.99232

Quantitative Estimate Of Drug Likeness（Qed）

0.305