Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 69616
- Core Entity Id
- 132265
- Source Entity Count
- 1
- Preferred Name
- 9,12,13-trihydroxy-10-octadecenoic acid
- Name En
- Pubchem Id
- 5282966
- Smiles Canonical
- CCCCCC(C(C=CC(CCCCCCCC(=O)O)O)O)O
- Molecular Formula
- C18H34O5
- Molecular Weight
- 330.2400
- Inchikey
- MDIUMSLCYIJBQC-BUHFOSPRSA-N
- Inchi
- InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.1000
- Num H Donors
- 4
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 15
- Drug Likeness
- Polar Surface Area
- 98.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
9,12,13-trihydroxy-10-octadecenoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
9,12,13-trihydroxy-10-octadecenoic acid
Itcmdb Generated
ITX-INGREDIENT-F5349320B63A
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
330.240
Molecular Formula
C18H34O5
Fda Maximum Daily Dose (Fdamdd)
0.200
Quantitative Estimate Of Drug Likeness（Qed）
0.273