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
- 66102
- Core Entity Id
- 128751
- Source Entity Count
- 1
- Preferred Name
- 1,3-Diolein
- Name En
- Pubchem Id
- 5497165
- Smiles Canonical
- CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)O
- Molecular Formula
- C39H72O5
- Molecular Weight
- 620.5400
- Inchikey
- DRAWQKGUORNASA-CLFAGFIQSA-N
- Inchi
- InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3/b19-17-,20-18-
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 14.3000
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 36
- Drug Likeness
- Polar Surface Area
- 72.8000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,3-Diolein
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
1,3-Diolein
Itcmdb Generated
ITX-INGREDIENT-5488F59E7CE0
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
620.540
Molecular Formula
C39H72O5
Fda Maximum Daily Dose (Fdamdd)
0.027
Quantitative Estimate Of Drug Likeness（Qed）
0.044