Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Target: 6Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33878
- Core Entity Id
- 40854
- Source Entity Count
- 1
- Preferred Name
- Stearidonic acid
- Name En
- Pubchem Id
- 5312508
- Smiles Canonical
- CCC=CCC=CCC=CCC=CCCCCC(=O)O
- Molecular Formula
- C18H28O2
- Molecular Weight
- 276.4200
- Inchikey
- JIWBIWFOSCKQMA-LTKCOYKYSA-N
- Inchi
- InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10,12-13H,2,5,8,11,14-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-,13-12-
- Isomeric Smiles
- CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O
- Cas Id
- 111174-40-4
- Ob Score
- 45.7750
- Mol Logp
- 5.4365
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.3810
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Stearidonic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Stearidonic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Stearidonic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Stearidonic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Stearidonic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Stearidonic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(6Z,9Z,12Z,15Z)-Octadecatetraenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6Z,9Z,12Z,15Z)-Octadecatetraenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(6Z,9Z,12Z,15Z)-Octadecatetraenoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
111174-40-4
Role
alias
Source
TCMBank
Preferred
No
Name
20290-75-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
20290-75-9
Role
alias
Source
TCMBank
Preferred
No
Name
20290-75-9
Role
alias
Source
HERB_v2
Preferred
No
Name
6,9,12,15-Octadecatetraenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
6,9,12,15-Octadecatetraenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,9,12,15-Octadecatetraenoic acid, (6Z,9Z,12Z,15Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
6,9,12,15-Octadecatetraenoic acid, (6Z,9Z,12Z,15Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
C16300
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:32389
Role
alias
Source
TCMBank
Preferred
No
Name
LMFA01030357
Role
alias
Source
TCMBank
Preferred
No
Name
Moroctic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Moroctic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Morotic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Morotic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-P4CEK3495O
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-P4CEK3495O
Role
alias
Source
itcmdb_public
Preferred
No
Name
all-cis-octadeca-6,9,12,15-tetraenoic acid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(6Z,9Z,12Z,15Z)-Octadecatetraenoic acid(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoic acid111174-40-420290-75-96,9,12,15-Octadecatetraenoic acid6,9,12,15-Octadecatetraenoic acid, (6Z,9Z,12Z,15Z)-C16300CHEBI:32389LMFA01030357Moroctic acidMorotic acidUNII-P4CEK3495Oall-cis-octadeca-6,9,12,15-tetraenoic acid
Cross References
Trusted external identifiers retained for this final record.
Cas
111174-40-4
Herb
HBIN044734
Npass
NPC149821
Tcmsp
MOL010622
Sym Map
SMIT11640
Pub Chem
5312508
Tcmbank
TCMBANKIN000915
Etcm Ingredient
Stearidonic acid
Itcmdb Generated
ITX-INGREDIENT-51934AC8FF73
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10,12-13H,2,5,8,11,14-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-,13-12-
Mol Wt
276.42
Cas Id
111174-40-4
Smiles
CCC=CCC=CCC=CCC=CCCCCC(=O)O
Mol Log P
5.436500000000005
Version
v1,v2
In Ch Ikey
JIWBIWFOSCKQMA-LTKCOYKYSA-N
Ob Score
45.77545.775173645.775174
Suppress
0
Num Hdonors
1
Drug Likeness
0.381
Num Hacceptors
1
Isomeric Smiles
CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O
Molecule Weight
276.46
Canonical Smiles
CCC=CCC=CCC=CCC=CCCCCC(=O)O
Herb Alias Names
20290-75-9Moroctic acid(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoic acid(6Z,9Z,12Z,15Z)-Octadecatetraenoic acid6,9,12,15-Octadecatetraenoic acid, (6Z,9Z,12Z,15Z)-Morotic acid6Z,9Z,12Z,15Z-octadecatetraenoic acidUNII-P4CEK3495O6,9,12,15-Octadecatetraenoic acid
Molecular Weight
276.210
Molecular Weight
276.41
Molecular Formula
C18H28O2
Molecular Formula
C18H28O2
Molecular Formula
C18H28O2
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.016
Quantitative Estimate Of Drug Likeness（Qed）
0.381