Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39686
- Core Entity Id
- 75738
- Source Entity Count
- 1
- Preferred Name
- 1-o-(9z,12z-octadecadienoyl)-3-o-(9z-octa-decenoyl)glycerol
- Name En
- Pubchem Id
- 95858727
- Smiles Canonical
- CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)O
- Molecular Formula
- C39H70O5
- Molecular Weight
- 618.9840
- Inchikey
- GREDRAMJRDQWEJ-VCAYUJMESA-N
- Inchi
- InChI=1S/C39H70O5/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/h11,13,17-20,37,40H,3-10,12,14-16,21-36H2,1-2H3/b13-11-,19-17-,20-18-/t37-/m1/s1
- Isomeric Smiles
- CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O
- Cas Id
- Ob Score
- Mol Logp
- 11.2847
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 33
- Drug Likeness
- 0.0450
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-O-(9Z,12Z-Octadecadienoyl)-3-O-(9Z-octadecenoyl) glycerol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-o-(9z,12z-octadecadienoyl)-3-o-(9z-octa-decenoyl)glycerol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-o-(9z,12z-octadecadienoyl)-3-o-(9z-octa-decenoyl)glycerol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-o-(9z,12z-octadecadienoyl)-3-o-(9z-octa-decenoyl)glycerol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
1-O-(9Z,12Z-Octadecadienoyl)-3-O-(9Z-octadecenoyl) glycerol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002840
Tcmid
15936
Pub Chem
95858727
Tcmbank
TCMBANKIN012076
Etcm Ingredient
1-O-(9Z,12Z-Octadecadienoyl)-3-O-(9Z-octadecenoyl) glycerol
Itcmdb Generated
ITX-INGREDIENT-D0751D2C5181
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C39H70O5/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/h11,13,17-20,37,40H,3-10,12,14-16,21-36H2,1-2H3/b13-11-,19-17-,20-18-/t37-/m1/s1
Mol Wt
618.9840000000003
Smiles
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)O
Mol Log P
11.28469999999999
In Ch Ikey
GREDRAMJRDQWEJ-VCAYUJMESA-N
Num Hdonors
1
Drug Likeness
0.045
Num Hacceptors
5
Isomeric Smiles
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O
Canonical Smiles
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)O
Molecular Weight
618.520
Molecular Formula
C39H70O5
Molecular Formula
C39H70O5
Molecular Formula
C39H70O5
Num Rotatable Bonds
33
Fda Maximum Daily Dose (Fdamdd)
0.696
Quantitative Estimate Of Drug Likeness（Qed）
0.045