Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 4Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28459
- Core Entity Id
- 34818
- Source Entity Count
- 1
- Preferred Name
- Olein
- Name En
- Pubchem Id
- 5497163
- Smiles Canonical
- CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC
- Molecular Formula
- C57H104O6
- Molecular Weight
- 885.4530
- Inchikey
- PHYFQTYBJUILEZ-IUPFWZBJSA-N
- Inchi
- InChI=1S/C57H104O6/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/h25-30,54H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27-
- Isomeric Smiles
- CCCCCCCC/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC
- Cas Id
- 122-32-7
- Ob Score
- 27.2709
- Mol Logp
- 18.0971
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 50
- Drug Likeness
- 0.0260
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Olein
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Olein
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Olein
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Olein
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
122-32-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
122-32-7
Role
alias
Source
HERB_v2
Preferred
No
Name
GLYCERYL TRIOLEATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
GLYCERYL TRIOLEATE
Role
alias
Source
HERB_v2
Preferred
No
Name
Glycerol trioleate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glycerol trioleate
Role
alias
Source
HERB_v2
Preferred
No
Name
Glycerol triolein
Role
alias
Source
HERB_v2
Preferred
No
Name
Glycerol triolein
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oleic acid triglyceride
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oleic acid triglyceride
Role
alias
Source
HERB_v2
Preferred
No
Name
Oleic triglyceride
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oleic triglyceride
Role
alias
Source
HERB_v2
Preferred
No
Name
Triolein
Role
alias
Source
HERB_v2
Preferred
No
Name
Triolein
Role
alias
Source
itcmdb_public
Preferred
No
Name
Trioleoylglyceride
Role
alias
Source
HERB_v2
Preferred
No
Name
Trioleoylglyceride
Role
alias
Source
itcmdb_public
Preferred
No
Name
Trioleoylglycerol
Role
alias
Source
HERB_v2
Preferred
No
Name
Trioleoylglycerol
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
122-32-7GLYCERYL TRIOLEATEGlycerol trioleateGlycerol trioleinOleic acid triglycerideOleic triglycerideTrioleinTrioleoylglycerideTrioleoylglycerol
Cross References
Trusted external identifiers retained for this final record.
Cas
122-32-7
Hit
C0791
Herb
HBIN038034HBIN047137
Npass
NPC136434
Tcmid
2196823366
Tcmsp
MOL000256
Sym Map
SMIT01719SMIT02896SMIT18052
Tcm Id
3949
Pub Chem
5497163
Tcmbank
TCMBANKIN060963
Drug Bank
DB13038
Etcm Ingredient
Olein
Itcmdb Generated
ITX-INGREDIENT-7A474B58CB38
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C57H104O6/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/h25-30,54H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27-
Mol Wt
885.4529999999991
Cas Id
122-32-7
Smiles
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC
Mol Log P
18.09709999999998
Version
v1,v2
In Ch Ikey
PHYFQTYBJUILEZ-IUPFWZBJSA-N
Ob Score
27.2709332327.271
Suppress
0
Num Hdonors
0
Drug Likeness
0.026
Num Hacceptors
6
Isomeric Smiles
CCCCCCCC/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC
Molecule Weight
885.61
Canonical Smiles
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC
Herb Alias Names
TrioleinGLYCERYL TRIOLEATEGlycerol trioleate122-32-7Glycerol trioleinOleic triglycerideTrioleoylglycerolOleic acid triglycerideTrioleoylglyceride
Molecular Weight
884.780
Molecular Weight
885.4 g/mol
Molecular Formula
C57H104O6
Molecular Formula
C57H104O6
Molecular Formula
C57H104O6
Num Rotatable Bonds
50
Fda Maximum Daily Dose (Fdamdd)
0.007
Quantitative Estimate Of Drug Likeness（Qed）
0.026