Relationship Network
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Ingredient: 1Target: 1Links: 1
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At a Glance
Curated fields selected for quick interpretation of this Ingredient record.
- Molecular Formula
- C18H34O5
- Molecular Weight
- 330.4650
- PubChem CID
- 5282965
- InChIKey
- NTVFQBIHLSPEGQ-BUHFOSPRSA-N
Chemical Identity
Canonical identifiers and formula-level properties.
- Molecular Formula
- C18H34O5
- Molecular Weight
- 330.4650
- PubChem CID
- 5282965
- InChIKey
- NTVFQBIHLSPEGQ-BUHFOSPRSA-N
- Inchi
- InChI=1S/C18H34O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+
Structure Strings
Validated structure encodings used for molecule rendering and search.
- Canonical SMILES
- CCCCCC(O)C=CC(O)C(O)CCCCCCCC(=O)O
- Isomeric SMILES
- CCCCCC(O)/C=C/C(O)C(O)CCCCCCCC(=O)O
Computed Molecular Properties
RDKit-derived or curated molecular descriptors suitable for comparison.
- MolLogP
- 3.0209
- Polar Surface Area
- 97.9900
- H-bond Donors
- 4
- H-bond Acceptors
- 4
- Rotatable Bonds
- 15
Cross References
Trusted external identifiers associated with this record.
Etcm Ingredient
9,10,13-trihydroxy-11-octadecenoic acid
Itcmdb Generated
ITX-INGREDIENT-07E050D921F0