Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 3Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 65993
- Core Entity Id
- 128642
- Source Entity Count
- 1
- Preferred Name
- 1,2,3-Propanetriol trilinoleate
- Name En
- Pubchem Id
- 5322095
- Smiles Canonical
- CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC
- Molecular Formula
- C57H98O6
- Molecular Weight
- 878.7400
- Inchikey
- HBOQXIRUPVQLKX-BBWANDEASA-N
- Inchi
- InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,54H,4-15,22-24,31-53H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 20.3000
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 50
- Drug Likeness
- Polar Surface Area
- 78.9000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,2,3-Propanetriol trilinoleate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
1,2,3-Propanetriol trilinoleate
Itcmdb Generated
ITX-INGREDIENT-4B92199821AC
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
878.740
Molecular Formula
C57H98O6
Fda Maximum Daily Dose (Fdamdd)
0.214
Quantitative Estimate Of Drug Likeness（Qed）
0.026