Relationship Network
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24707
- Core Entity Id
- 30655
- Source Entity Count
- 1
- Preferred Name
- Linolein
- Name En
- Pubchem Id
- 79042
- Smiles Canonical
- C(=O)(OC([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])=C([H])/C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=O)C([H ])([H])OC(=O)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])=C([H])/C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])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])=C([H])\C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
- Molecular Formula
- C57H98O6
- Molecular Weight
- 879.4050
- Inchikey
- HBOQXIRUPVQLKX-UHFFFAOYSA-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
- Isomeric Smiles
- CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC
- Cas Id
- Ob Score
- 32.4968
- 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
Linolein
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Linolein
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Linolein
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Linolein
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Linolein
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
linolein
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
白苏子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI SU ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common PeriIIa Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(9Z,9'Z,9''Z,12Z,12'Z,12''Z)-propane-1,2,3-triyl trioctadeca-9,12-dienoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(9Z,9'Z,9''Z,12Z,12'Z,12''Z)-propane-1,2,3-triyl trioctadeca-9,12-dienoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70859466
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70859466
Role
alias
Source
HERB_v2
Preferred
No
Name
Glycerol Tri-9,12-octadecadienoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glycerol Tri-9,12-octadecadienoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Propane-1,2,3-triyl trioctadeca-9,12-dienoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Propane-1,2,3-triyl trioctadeca-9,12-dienoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Q3539173
Role
alias
Source
HERB_v2
Preferred
No
Name
Q3539173
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
白苏子BAI SU ZICommon PeriIIa Fruit(9Z,9'Z,9''Z,12Z,12'Z,12''Z)-propane-1,2,3-triyl trioctadeca-9,12-dienoateDTXSID70859466Glycerol Tri-9,12-octadecadienoatePropane-1,2,3-triyl trioctadeca-9,12-dienoateQ3539173
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033335
Tcmid
31450
Tcmsp
MOL012925
Sym Map
SMIT13643
Tcm Id
22945
Pub Chem
79042
Tcmbank
TCMBANKIN014460
Etcm Ingredient
linolein
Itcmdb Generated
ITX-INGREDIENT-16F3973ED0B8ITX-INGREDIENT-57877AB25324
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
Mol Wt
879.4049999999993
Smiles
C(=O)(OC([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])=C([H])/C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=O)C([H
])([H])OC(=O)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])=C([H])/C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])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])=C([H])\C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
Mol Log P
17.42509999999997
Version
v1,v2
In Ch Ikey
HBOQXIRUPVQLKX-UHFFFAOYSA-N
Ob Score
32.4967552932.497
Suppress
0
Tcm Name
白苏子
Tcm Name2
BAI SU ZI
Mol2 Path
/TCM_database/2003_3d_all/4929.mol2
Reference
6
Num Hdonors
0
Tcm Name En
Common PeriIIa Fruit
Drug Likeness
0.026
Num Hacceptors
6
Isomeric Smiles
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC
Molecule Weight
879.55
Canonical Smiles
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC
Herb Alias Names
Glycerol Tri-9,12-octadecadienoateDTXSID70859466Propane-1,2,3-triyl trioctadeca-9,12-dienoateQ3539173(9Z,9'Z,9''Z,12Z,12'Z,12''Z)-propane-1,2,3-triyl trioctadeca-9,12-dienoate
Molecular Weight
878.740
Molecular Formula
C57H98O6
Molecular Formula
C54H92O6
Molecular Formula
C57H98O6
Num Rotatable Bonds
47
Fda Maximum Daily Dose (Fdamdd)
0.795
Quantitative Estimate Of Drug Likeness（Qed）
0.020