IngredientID 20475

1-monolinolein

C21H38O4

Relationship Network

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Herb: 12Ingredient: 1Target: 2Links: 14

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 20475
Core Entity Id: 25940
Source Entity Count: 1
Preferred Name: 1-monolinolein
Name En
Pubchem Id: 40489139
Smiles Canonical: CCCCC/C=C\C=C/CCCCCCCC(=O)OC[C@H](O)CO
Molecular Formula: C21H38O4
Molecular Weight: 354.5310
Inchikey: WECGLUPZRHILCT-HZJYTTRNSA-N
Inchi: InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/b7-6-,10-9-
Isomeric Smiles: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(CO)O
Cas Id: 2277-28-3
Ob Score: 37.1766
Mol Logp: 4.6963
Num H Donors: 2
Num H Acceptors: 4
Num Rotatable Bonds: 17
Drug Likeness: 0.2260
Polar Surface Area: 66.7500
Molecular Volume: 327.5600
Alogp: 5.1350

Names

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

Name

Glycerol1- Monolinolate

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

1-Monolinolein

Role

preferred

Source

TCMBank

Preferred

Yes

Name

1-Monolinolein

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

1-Monolinolein

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

1-monolinolein

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

1-monolinolein

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Glycerol1- Monolinolate

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Glycerol1-monolinolate

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Glycerol1-monolinolate

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Glyceryl Linolenate I

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Glyceryl linolenate I

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Glyceryl linolenate I

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Glyceryl linolenate i

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Glyceryl linolenate i

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

白芷

Role

TCM_name

Source

TCMBank

Preferred

Name

莨菪子

Role

TCM_name

Source

TCMBank

Preferred

Name

BAI ZHI

Role

TCM_name2

Source

TCMBank

Preferred

Name

LANG DANG ZI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Black Henbane Seed

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Dahurian Angelica

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(R)-2,3-Dihydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate

Role

alias

Source

itcmdb_public

Preferred

Name

(R)-2,3-Dihydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate

Role

alias

Source

HERB_v2

Preferred

Name

1-Glyceryl linoleate

Role

alias

Source

HERB_v2

Preferred

Name

1-Glyceryl linoleate

Role

alias

Source

itcmdb_public

Preferred

Name

1-Linoleoyl-rac-glycerol

Role

alias

Source

itcmdb_public

Preferred

Name

1-Linoleoyl-rac-glycerol

Role

alias

Source

HERB_v2

Preferred

Name

1-Linoleylglycerol

Role

alias

Source

itcmdb_public

Preferred

Name

1-Linoleylglycerol

Role

alias

Source

HERB_v2

Preferred

Name

1-Monolinolein

Role

alias

Source

HERB_v2

Preferred

Name

1-Monolinolein

Role

alias

Source

itcmdb_public

Preferred

Name

1-linoleoylglycerol

Role

alias

Source

itcmdb_public

Preferred

Name

1-linoleoylglycerol

Role

alias

Source

HERB_v2

Preferred

Name

2,3-Dihydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate

Role

alias

Source

itcmdb_public

Preferred

Name

2,3-Dihydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate

Role

alias

Source

HERB_v2

Preferred

Name

2258-92-6

Role

alias

Source

HERB_v2

Preferred

Name

2258-92-6

Role

alias

Source

itcmdb_public

Preferred

Name

2277-28-3

Role

alias

Source

itcmdb_public

Preferred

Name

2277-28-3

Role

alias

Source

HERB_v2

Preferred

Name

26545-74-4

Role

alias

Source

itcmdb_public

Preferred

Name

26545-74-4

Role

alias

Source

HERB_v2

Preferred

Name

3-linoleoyl-sn-glycerol

Role

alias

Source

itcmdb_public

Preferred

Name

3-linoleoyl-sn-glycerol

Role

alias

Source

HERB_v2

Preferred

Name

9,12-Octadecadienoic acid (9Z,12Z)-, (2R)-2,3-dihydroxypropyl ester

Role

alias

Source

itcmdb_public

Preferred

Name

9,12-Octadecadienoic acid (9Z,12Z)-, (2R)-2,3-dihydroxypropyl ester

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:75563

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:75563

Role

alias

Source

HERB_v2

Preferred

Name

G83ZAG106N

Role

alias

Source

HERB_v2

Preferred

Name

G83ZAG106N

Role

alias

Source

itcmdb_public

Preferred

Name

Glycerol 1-monolinolate

Role

alias

Source

itcmdb_public

Preferred

Name

Glycerol 1-monolinolate

Role

alias

Source

HERB_v2

Preferred

Name

Glyceryl 1-linoleate, (R)-

Role

alias

Source

HERB_v2

Preferred

Name

Glyceryl 1-linoleate, (R)-

Role

alias

Source

itcmdb_public

Preferred

Name

Glyceryl monolinoleate

Role

alias

Source

itcmdb_public

Preferred

Name

Glyceryl monolinoleate

Role

alias

Source

HERB_v2

Preferred

Name

Linolein, 1-mono-, L-(-)-

Role

alias

Source

HERB_v2

Preferred

Name

Linolein, 1-mono-, L-(-)-

Role

alias

Source

itcmdb_public

Preferred

Name

Monolinolein

Role

alias

Source

HERB_v2

Preferred

Name

Monolinolein

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

Glycerol1- MonolinolateGlycerol1-monolinolateGlyceryl Linolenate I白芷莨菪子BAI ZHILANG DANG ZIBlack Henbane SeedDahurian Angelica(R)-2,3-Dihydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate1-Glyceryl linoleate1-Linoleoyl-rac-glycerol1-Linoleylglycerol1-linoleoylglycerol2,3-Dihydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate2258-92-62277-28-326545-74-43-linoleoyl-sn-glycerol9,12-Octadecadienoic acid (9Z,12Z)-, (2R)-2,3-dihydroxypropyl esterCHEBI:75563G83ZAG106NGlycerol 1-monolinolateGlyceryl 1-linoleate, (R)-Glyceryl monolinoleateLinolein, 1-mono-, L-(-)-Monolinolein

Cross References

Trusted external identifiers retained for this final record.

Cas

107380-08-52277-28-3

Herb

HBIN002818HBIN028109HBIN028126

Npass

NPC127091NPC22101NPC330426

Tcmid

149173890139774422328813

Tcmsp

MOL002464

Sym Map

SMIT01516SMIT04693SMIT24273SMIT24276

Tcm Id

9147

Pub Chem

40489139528346962566286436630

Tcmbank

TCMBANKIN051801TCMBANKIN053258

Etcm Ingredient

1-MonolinoleinGlyceryl linolenate I

Itcmdb Generated

ITX-INGREDIENT-4E66104C54ECITX-INGREDIENT-7BB3CB6296D7ITX-INGREDIENT-A01ED9D57CB2ITX-INGREDIENT-B329D5950EA8ITX-INGREDIENT-E4F18CC23D2FITX-INGREDIENT-E55A07A6613A

Attributes

Merged source attributes and domain-specific metadata.

3.23469

3.23247

3.33836

Bic

0.68816

Cic

1.35026

Phi

17.6274

Sic

0.7055

Log D

5.135

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

5.135

Chi 0

17.8826

Chi 1

11.7019

Chi 2

8.58081

In Ch I

InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/b7-6-,10-9-InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/b7-6-,10-9-/t20-/m1/s1

Mol Wt

354.531

Pmi X

41.1684

Cas Id

2277-28-3

Energy

0.8

Sc 3 C

Sc 3 P

Smiles

C([H])([H])(\C([H])=C([H])/C([H])=C([H])\C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(OC([H])([H])[C@]([H])(O[H])C([H])([H])O[H])=O)C([H])([H])C([H])([H])C([H])([H])C ([H])([H])[H]O([H])C([H])([H])[C@]([H])(C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])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])([H])[H])O[H]

Zagreb

Chi 3 C

0.57735

Chi 3 P

5.89966

Chi V 0

15.2901

Chi V 1

9.465

Chi V 2

6.17793

Kappa 1

Kappa 2

19.3264

Kappa 3

19.2136

Mol Log P

4.696300000000005

Sc 3 Ch

Version

v1,v2v2

Alog P Mr

100.941

Chi 3 Ch

Dipole X

15.9321

Dipole Y

5.7804

Dipole Z

0.67762

Iac Mean

1.23095

In Ch Ikey

WECGLUPZRHILCT-HZJYTTRNSA-NWECGLUPZRHILCT-KKFOGOCZSA-N

Is Chiral

Ob Score

37.17662836

Suppress

Tcm Name

白芷莨菪子

Admet Bbb

0.359

Chi V 3 C

0.18802

Chi V 3 P

3.75676

Es Sum D O

11.351

Es Sum T N

E Adj Equ

232.192

E Adj Mag

268.078

Hba Count

Hbd Count

Iac Total

73.8576

Jurs Rasa

0.77837

Jurs Rncg

0.17802

Jurs Rncs

9.07941

Jurs Rpcg

0.47302

Jurs Rpcs

4.22712

Jurs Rpsa

0.22162

Jurs Sasa

673.651

Jurs Tasa

524.353

Jurs Tpsa

149.298

Num Atoms

Num Bonds

Num Rings

Shadow Xy

109.36

Shadow Xz

87.9744

Shadow Yz

18.063

Shadow Nu

6.80601

Tcm Name2

BAI ZHILANG DANG ZI

V Adj Equ

231.373

V Adj Mag

254.084

Mol2 Path

/TCM_database/2003_3d_all/3483.mol2/TCM_database/2003_3d_all/5972.mol2

Reference

26, 4607, 5030

Chi V 3 Ch

Dipole Mag

16.9618

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

17.67

Es Sum Ss O

4.843

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

23.03

Kappa 2 Am

18.3698

Kappa 3 Am

18.2528

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

8.752

Es Sum Dss C

-0.296

Es Sum S Ch3

2.222

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-458.693

Jurs Dpsa 3

83.226

Jurs Fnsa 1

0.84045

Jurs Fnsa 2

-1.85809

Jurs Fnsa 3

-0.11033

Jurs Fpsa 1

0.15954

Jurs Fpsa 2

0.08799

Jurs Fpsa 3

0.01321

Jurs Pnsa 1

566.172

Jurs Pnsa 2

-1251.7

Jurs Pnsa 3

-74.3221

Jurs Ppsa 1

107.479

Jurs Ppsa 3

8.90389

Jurs Wnsa 1

381.403

Jurs Wnsa 2

-843.21

Jurs Wnsa 3

-50.0672

Jurs Wpsa 1

72.4035

Jurs Wpsa 3

5.99811

Num Pi Bonds

Tcm Name En

Black Henbane SeedDahurian Angelica

Admet Psa 2 D

67.861

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

11.419

Es Sum Ss Nh2

Es Sum Sss Ch

-0.965

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

5.135

Admet Ext Ppb

-5.08969

Drug Likeness

0.226

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

6.02916

Shadow Xyfrac

0.61289

Shadow Xzfrac

0.74279

Shadow Yzfrac

0.68898

Strain Energy

3.34

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

340.261

Molecular Sasa

658.571

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

28.3917

Shadow Ylength

6.28461

Shadow Zlength

4.17156

Admet Bbb Level

Isomeric Smiles

CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(CO)OCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](CO)O

Molecular Savol

564.079

Molecule Weight

354.527|354.59

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-2.51408

Admet Solubility

-3.058

Canonical Smiles

CCCCCC=CCC=CCCCCCCCC(=O)OCC(CO)O

Herb Alias Names

Glyceryl monolinoleate1-Linoleoyl-rac-glycerol2277-28-3Glycerol 1-monolinolateMonolinolein1-Linoleylglycerol26545-74-41-Glyceryl linoleate2,3-Dihydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate

Minimized Energy

-2.54

Molecular Weight

227.000354.280

Molecular Volume

327.56

Molecular Weight

340.497

Molecule Formula

C20H36O4

Num Macro Chains

Molecular Formula

C21H38O4C3H5N3O9

Molecular Formula

C20H36O4C21H36O4

Molecular Formula

C21H38O4

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Link Ingredient Id

1516.0

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

120.524

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-6.69

Admet Ext Hepatotoxic

-25.6208

Admet Unknown Alog P98

Molecular Surface Area

408.04

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

66.75

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.183

Admet Ext Ppb Applicability#Md

13.3056

Fda Maximum Daily Dose (Fdamdd)

0.0120.672

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

14.8909

Admet Ext Ppb Applicability#Mdpvalue

0.00187

Molecular Fractional Polar Surface Area

0.163

Admet Ext Hepatotoxic Applicability#Md

9.81879

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.000003

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.130756

Quantitative Estimate Of Drug Likeness（Qed）

0.2260.373