ITCMDBv1
IngredientID 20489

Trilinolein

C57H98O6

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Herb: 12Ingredient: 1Target: 2Links: 14
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
20489
Core Entity Id
25956
Source Entity Count
1
Preferred Name
Trilinolein
Name En
Pubchem Id
5322095
Smiles Canonical
C([H])([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])\C([H])=C([H])\C([H])([H])\C([H])=C([H])/C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)OC([H])([H])C([H] )(C([H])([H])OC(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])\C([H])=C([H])\C([H])([H])\C([H])=C([H])/C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=O)OC(C ([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])\C([H])=C([H])/C([H])([H])\C([H])=C([H])/C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=O
Molecular Formula
C57H98O6
Molecular Weight
879.4050
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
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC
Cas Id
537-40-6
Ob Score
34.9108
Mol Logp
17.4251
Num H Donors
0
Num H Acceptors
6
Num Rotatable Bonds
47
Drug Likeness
0.0260
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Glyceryl Trilinoleate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Glyceryl trilinoleate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Glyceryl trilinoleate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Glyceryl trilinoleate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Trilinolein
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Trilinolein
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Trilinolein
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Trilinolein
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Trilinolein
Role
preferred
Source
TCMBank
Preferred
Yes
Name
藏三七
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZANG SAN QI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tibet Ginseng
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,2,3-Trilinoleoylglycerol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,3-Trilinoleoylglycerol
Role
alias
Source
HERB_v2
Preferred
No
Name
537-40-6
Role
alias
Source
HERB_v2
Preferred
No
Name
537-40-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:75844
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:75844
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 208-666-6
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 208-666-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glycerol trilinoleate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glycerol trilinoleate
Role
alias
Source
HERB_v2
Preferred
No
Name
Glyceryl trilinoleate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glyceryl trilinoleate
Role
alias
Source
HERB_v2
Preferred
No
Name
Trilinolein
Role
alias
Source
itcmdb_public
Preferred
No
Name
Trilinolein
Role
alias
Source
HERB_v2
Preferred
No
Name
Trilinolelaidin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Trilinolelaidin
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-V5LJ52OGS7
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-V5LJ52OGS7
Role
alias
Source
itcmdb_public
Preferred
No
Name
V5LJ52OGS7
Role
alias
Source
HERB_v2
Preferred
No
Name
V5LJ52OGS7
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Glyceryl Trilinoleate藏三七ZANG SAN QITibet Ginseng1,2,3-Trilinoleoylglycerol537-40-6CHEBI:75844EINECS 208-666-6Glycerol trilinoleateTrilinolelaidinUNII-V5LJ52OGS7V5LJ52OGS7

Cross References

Trusted external identifiers retained for this final record.

Cas
537-40-6
Herb
HBIN028131HBIN047093
Npass
NPC54925NPC70154
Tcmid
321378815
Tcmsp
MOL008119MOL011443MOL013045
Sym Map
SMIT09447SMIT12342SMIT15646SMIT19522
Pub Chem
5322095
Tcmbank
TCMBANKIN030744TCMBANKIN060883
Etcm Ingredient
Trilinolein
Itcmdb Generated
ITX-INGREDIENT-051F53AA9E70ITX-INGREDIENT-3FD30D3A6EE0ITX-INGREDIENT-9495A6AC5686

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
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-
Mol Wt
879.4049999999992
Cas Id
537-40-6
Smiles
C([H])([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])\C([H])=C([H])\C([H])([H])\C([H])=C([H])/C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)OC([H])([H])C([H] )(C([H])([H])OC(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])\C([H])=C([H])\C([H])([H])\C([H])=C([H])/C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=O)OC(C ([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])\C([H])=C([H])/C([H])([H])\C([H])=C([H])/C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=OCCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC
Mol Log P
17.42509999999997
Version
v1,v2
In Ch Ikey
HBOQXIRUPVQLKX-BBWANDEASA-N
Ob Score
34.9108159934.91081634.911
Suppress
01
Tcm Name
藏三七
Tcm Name2
ZANG SAN QI
Mol2 Path
/TCM_database/2003_3d_all/8590.mol2
Reference
743
Num Hdonors
0
Tcm Name En
Tibet Ginseng
Drug Likeness
0.026
Num Hacceptors
6
Isomeric Smiles
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC
Molecule Weight
879.55
Canonical Smiles
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC
Herb Alias Names
Trilinolein537-40-6Glycerol trilinoleate1,2,3-TrilinoleoylglycerolTrilinolelaidinUNII-V5LJ52OGS7EINECS 208-666-6V5LJ52OGS7CHEBI:75844
Molecular Weight
878.740
Molecular Weight
879.38
Molecular Formula
C57H98O6
Molecular Formula
C57H98O6
Molecular Formula
C57H98O6
Num Rotatable Bonds
47
Link Ingredient Id
12342.0
Fda Maximum Daily Dose (Fdamdd)
0.013
Quantitative Estimate Of Drug Likeness（Qed）
0.026