Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17260
- Core Entity Id
- 22353
- Source Entity Count
- 1
- Preferred Name
- Dilinolein
- Name En
- Pubchem Id
- 6438297
- Smiles Canonical
- CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)O
- Molecular Formula
- C39H68O5
- Molecular Weight
- 616.9680
- Inchikey
- MQGBAQLIFKSMEM-MAZCIEHSSA-N
- Inchi
- InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37,40H,3-10,15-16,21-36H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
- Isomeric Smiles
- CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
- Cas Id
- Ob Score
- Mol Logp
- 11.0607
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 32
- Drug Likeness
- 0.0460
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dilinolein
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dilinolein
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
dilinolein
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(9Z,12Z)-Octadeca-9,12-dienoic acid, diester with glycerol
Role
alias
Source
HERB_v2
Preferred
No
Name
(9Z,12Z)-Octadeca-9,12-dienoic acid, diester with glycerol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-Dilinoleoylglycerol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-Dilinoleoylglycerol
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(HYDROXYMETHYL)ETHANE-1,2-DIYL BIS[(9Z,12Z)-OCTADECA-9,12-DIENOATE]
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(HYDROXYMETHYL)ETHANE-1,2-DIYL BIS[(9Z,12Z)-OCTADECA-9,12-DIENOATE]
Role
alias
Source
HERB_v2
Preferred
No
Name
2442-62-8
Role
alias
Source
HERB_v2
Preferred
No
Name
2442-62-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
30606-27-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
30606-27-0
Role
alias
Source
HERB_v2
Preferred
No
Name
GF64S3WTPE
Role
alias
Source
HERB_v2
Preferred
No
Name
GF64S3WTPE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glyceryl dilinoleate
Role
alias
Source
HERB_v2
Preferred
No
Name
Glyceryl dilinoleate
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-GF64S3WTPE
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-GF64S3WTPE
Role
alias
Source
HERB_v2
Preferred
No
Name
[3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
glyceryl 1,2-dilinoleate
Role
alias
Source
HERB_v2
Preferred
No
Name
glyceryl 1,2-dilinoleate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(9Z,12Z)-Octadeca-9,12-dienoic acid, diester with glycerol1,2-Dilinoleoylglycerol1-(HYDROXYMETHYL)ETHANE-1,2-DIYL BIS[(9Z,12Z)-OCTADECA-9,12-DIENOATE]2442-62-830606-27-0GF64S3WTPEGlyceryl dilinoleateUNII-GF64S3WTPE[3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoateglyceryl 1,2-dilinoleate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024031
Npass
NPC239280
Tcmid
33105
Pub Chem
6438297
Tcmbank
TCMBANKIN032385
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37,40H,3-10,15-16,21-36H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
Mol Wt
616.9680000000001
Smiles
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)O
Mol Log P
11.06069999999999
In Ch Ikey
MQGBAQLIFKSMEM-MAZCIEHSSA-N
Num Hdonors
1
Drug Likeness
0.046
Num Hacceptors
5
Isomeric Smiles
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
Canonical Smiles
CCCCCC=CCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCCCCC
Herb Alias Names
1,2-DilinoleoylglycerolGlyceryl dilinoleate2442-62-830606-27-0glyceryl 1,2-dilinoleateGF64S3WTPE(9Z,12Z)-Octadeca-9,12-dienoic acid, diester with glycerol[3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate1-(HYDROXYMETHYL)ETHANE-1,2-DIYL BIS[(9Z,12Z)-OCTADECA-9,12-DIENOATE]UNII-GF64S3WTPE
Molecular Formula
C39H68O5
Molecular Formula
C39H68O5
Num Rotatable Bonds
32