IngredientID 19712

Gla

C18H30O2

Relationship Network

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Herb: 12Ingredient: 1Meta-analysis: 2Target: 12Links: 26

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 19712
Core Entity Id: 25092
Source Entity Count: 1
Preferred Name: Gla
Name En
Pubchem Id: 439357
Smiles Canonical: CCCCCC=CCC=CCC=CCCCCC(=O)O
Molecular Formula: C18H30O2
Molecular Weight: 180.1560
Inchikey: VZCCETWTMQHEPK-QNEBEIHSSA-N
Inchi: InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-
Isomeric Smiles: C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O
Cas Id: 506-26-3
Ob Score: 45.0090
Mol Logp: -3.2214
Num H Donors: 1
Num H Acceptors: 1
Num Rotatable Bonds: 1
Drug Likeness: 0.2900
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Gla

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Ligla

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Gamma-linolenic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Gamma-linolenic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Gla

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Gla

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Gla

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Ligla

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Ligla

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Ligla

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Ligla

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Ligla; gamma-linolenic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(6,9,12)-linolenic acid

Role

alias

Source

HERB_v2

Preferred

Name

(6,9,12)-linolenic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid

Role

alias

Source

HERB_v2

Preferred

Name

(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(Z,Z,Z)-6,9,12-Octadecatrienoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(Z,Z,Z)-6,9,12-Octadecatrienoic acid

Role

alias

Source

HERB_v2

Preferred

Name

3646-73-9

Role

alias

Source

HERB_v2

Preferred

Name

3646-73-9

Role

alias

Source

itcmdb_public

Preferred

Name

506-26-3

Role

alias

Source

itcmdb_public

Preferred

Name

506-26-3

Role

alias

Source

HERB_v2

Preferred

Name

5abp

Role

alias

Source

HERB_v2

Preferred

Name

5abp

Role

alias

Source

itcmdb_public

Preferred

Name

6,9,12-Octadecatrienoic acid, (Z,Z,Z)-

Role

alias

Source

HERB_v2

Preferred

Name

6,9,12-Octadecatrienoic acid, (Z,Z,Z)-

Role

alias

Source

itcmdb_public

Preferred

Name

8abp

Role

alias

Source

HERB_v2

Preferred

Name

8abp

Role

alias

Source

itcmdb_public

Preferred

Name

Alpha D-Galactose

Role

alias

Source

itcmdb_public

Preferred

Name

Alpha-D-Galactopyranose

Role

alias

Source

HERB_v2

Preferred

Name

Alpha-D-Galactopyranose

Role

alias

Source

itcmdb_public

Preferred

Name

CCRIS 7668

Role

alias

Source

itcmdb_public

Preferred

Name

CCRIS 7668

Role

alias

Source

HERB_v2

Preferred

Name

GAMOLENIC ACID

Role

alias

Source

HERB_v2

Preferred

Name

GAMOLENIC ACID

Role

alias

Source

itcmdb_public

Preferred

Name

Gal-alpha

Role

alias

Source

HERB_v2

Preferred

Name

Gal-alpha

Role

alias

Source

itcmdb_public

Preferred

Name

Galactose (NF)

Role

alias

Source

itcmdb_public

Preferred

Name

Galactose (NF)

Role

alias

Source

HERB_v2

Preferred

Name

Ligla

Role

alias

Source

itcmdb_public

Preferred

Name

Ligla

Role

alias

Source

HERB_v2

Preferred

Name

a-d-galactose

Role

alias

Source

HERB_v2

Preferred

Name

a-d-galactose

Role

alias

Source

itcmdb_public

Preferred

Name

alpha-D-Gal

Role

alias

Source

HERB_v2

Preferred

Name

alpha-D-Gal

Role

alias

Source

itcmdb_public

Preferred

Name

alpha-D-galactose

Role

alias

Source

HERB_v2

Preferred

Name

gamma Linolenic Acid

Role

alias

Source

HERB_v2

Preferred

Name

gamma Linolenic Acid

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

LiglaGamma-linolenic acidLigla; gamma-linolenic acid(6,9,12)-linolenic acid(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid(Z,Z,Z)-6,9,12-Octadecatrienoic acid3646-73-9506-26-35abp6,9,12-Octadecatrienoic acid, (Z,Z,Z)-8abpAlpha D-GalactoseAlpha-D-GalactopyranoseCCRIS 7668GAMOLENIC ACIDGal-alphaGalactose (NF)a-d-galactosealpha-D-Galalpha-D-galactosegamma Linolenic Acid

Cross References

Trusted external identifiers retained for this final record.

Cas

26566-61-0506-26-3

Hit

C0095C0694

Herb

HBIN027150HBIN027816HBIN033164

Npass

NPC21209NPC5413

Tcmid

231553556937343

Tcmsp

MOL000814MOL002683

Sym Map

SMIT03333SMIT04881

Tcm Id

22684226854188

Pub Chem

4393575280933

Tcmbank

TCMBANKIN060874

Drug Bank

DB13854

Etcm Ingredient

Ligla

Itcmdb Generated

ITX-INGREDIENT-3A81DB541E6C

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1

Mol Wt

180.156278.4359999999999

Cas Id

506-26-3

Smiles

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

Mol Log P

-3.2213999999999995.660500000000005

Version

v1,v2

In Ch Ikey

VZCCETWTMQHEPK-QNEBEIHSSA-NWQZGKKKJIJFFOK-PHYPRBDBSA-N

Ob Score

45.00945.0090659145.00906647.943529247.944

Suppress

Num Hdonors

Drug Likeness

0.290.348

Num Hacceptors

Isomeric Smiles

C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)OCCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O

Molecule Weight

180.18278.48

Canonical Smiles

C(C1C(C(C(C(O1)O)O)O)O)OCCCCCC=CCC=CCC=CCCCCC(=O)O

Herb Alias Names

GAMOLENIC ACID506-26-3(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid(Z,Z,Z)-6,9,12-Octadecatrienoic acidgamma Linolenic AcidLigla(6,9,12)-linolenic acid6,9,12-Octadecatrienoic acid, (Z,Z,Z)-CCRIS 7668

Molecular Weight

278.220

Molecular Weight

278.43

Molecular Formula

C18H30O2

Molecular Formula

C18H30O2

Molecular Formula

C18H30O2C6H12O6

Num Rotatable Bonds

113

Fda Maximum Daily Dose (Fdamdd)

0.018

Quantitative Estimate Of Drug Likeness（Qed）

0.348