Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9226
- Core Entity Id
- 13421
- Source Entity Count
- 1
- Preferred Name
- (9r,10r,7e)-6,9,10-trihydroxyoctadec-7-enoic acid
- Name En
- Pubchem Id
- 60195841
- Smiles Canonical
- CCCCCCCCC(C(C=CC(CCCCC(=O)O)O)O)O
- Molecular Formula
- C18H34O5
- Molecular Weight
- 330.4650
- Inchikey
- KFPLVZLISLBBSJ-AUXPREMHSA-N
- Inchi
- InChI=1S/C18H34O5/c1-2-3-4-5-6-7-11-16(20)17(21)14-13-15(19)10-8-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+/t15-,16-,17-/m1/s1
- Isomeric Smiles
- CCCCCCCC[C@H]([C@@H](/C=C/[C@@H](CCCCC(=O)O)O)O)O
- Cas Id
- 163860-24-0
- Ob Score
- 13.3656
- Mol Logp
- 3.0209
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.2730
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(9r,10r,7e)-6,9,10-trihydroxyoctadec-7-enoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(9r,10r,7e)-6,9,10-trihydroxyoctadec-7-enoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014179
Tcmid
42465
Pub Chem
60195841
Tcmbank
TCMBANKIN060947
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H34O5/c1-2-3-4-5-6-7-11-16(20)17(21)14-13-15(19)10-8-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+/t15-,16-,17-/m1/s1
Mol Wt
330.465
Smiles
CCCCCCCCC(C(C=CC(CCCCC(=O)O)O)O)O
Mol Log P
3.020900000000002
In Ch Ikey
KFPLVZLISLBBSJ-AUXPREMHSA-N
Ob Score
13.365647
Num Hdonors
4
Drug Likeness
0.273
Num Hacceptors
4
Isomeric Smiles
CCCCCCCC[C@H]([C@@H](/C=C/[C@@H](CCCCC(=O)O)O)O)O
Canonical Smiles
CCCCCCCCC(C(C=CC(CCCCC(=O)O)O)O)O
Molecular Weight
330.46
Molecular Formula
C18H34O5
Molecular Formula
C18H34O5
Num Rotatable Bonds
15