ITCMDBv1
IngredientID 2659

(2s)-1,3-di-(o-palmitoyl)-2-o-octadecanoylglycerol

C53H102O6

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2659
Core Entity Id
6144
Source Entity Count
1
Preferred Name
(2s)-1,3-di-(o-palmitoyl)-2-o-octadecanoylglycerol
Name En
Pubchem Id
545621
Smiles Canonical
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC
Molecular Formula
C53H102O6
Molecular Weight
835.3930
Inchikey
QRJMBNGGFSPTQP-UHFFFAOYSA-N
Inchi
InChI=1S/C53H102O6/c1-4-7-10-13-16-19-22-25-26-29-32-35-38-41-44-47-53(56)59-50(48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2)49-58-52(55)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3/h50H,4-49H2,1-3H3
Isomeric Smiles
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC
Cas Id
Ob Score
Mol Logp
17.2087
Num H Donors
0
Num H Acceptors
6
Num Rotatable Bonds
49
Drug Likeness
0.0350
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(2s)-1,3-di-(o-palmitoyl)-2-o-octadecanoylglycerol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2s)-1,3-di-(o-palmitoyl)-2-o-octadecanoylglycerol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s)-1,3-di-(o-palmitoyl)-2-o-octadecanoylglycerol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3-Dipalmitoyl-2-stearin
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Dipalmitoyl-2-stearin
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Dipalmitoyl-2-stearoylglycerol
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Dipalmitoyl-2-stearoylglycerol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-di(hexadecanoyloxy)propan-2-yl octadecanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-di(hexadecanoyloxy)propan-2-yl octadecanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-O,3-O-Dipalmitoyl-2-O-stearoyl-L-glycerol
Role
alias
Source
HERB_v2
Preferred
No
Name
1-O,3-O-Dipalmitoyl-2-O-stearoyl-L-glycerol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Stearo-1,3-dipalmitin
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Stearo-1,3-dipalmitin
Role
alias
Source
itcmdb_public
Preferred
No
Name
2177-97-1
Role
alias
Source
HERB_v2
Preferred
No
Name
2177-97-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Octadecanoic acid, 2-[(1-oxohexadecyl)oxy]-1-[[(1-oxohexadecyl)oxy]methyl]ethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Octadecanoic acid, 2-[(1-oxohexadecyl)oxy]-1-[[(1-oxohexadecyl)oxy]methyl]ethyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Stearin, 1,3-dipalmito-2-
Role
alias
Source
HERB_v2
Preferred
No
Name
Stearin, 1,3-dipalmito-2-
Role
alias
Source
itcmdb_public
Preferred
No
Name
TG(16:0/18:0/16:0)
Role
alias
Source
HERB_v2
Preferred
No
Name
TG(16:0/18:0/16:0)
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-2 PSP
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-2 PSP
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1,3-Dipalmitoyl-2-stearin1,3-Dipalmitoyl-2-stearoylglycerol1,3-di(hexadecanoyloxy)propan-2-yl octadecanoate1-O,3-O-Dipalmitoyl-2-O-stearoyl-L-glycerol2-Stearo-1,3-dipalmitin2177-97-1Octadecanoic acid, 2-[(1-oxohexadecyl)oxy]-1-[[(1-oxohexadecyl)oxy]methyl]ethyl esterStearin, 1,3-dipalmito-2-TG(16:0/18:0/16:0)beta-2 PSP

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN006566
Tcmid
6479
Pub Chem
545621
Tcmbank
TCMBANKIN002701

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C53H102O6/c1-4-7-10-13-16-19-22-25-26-29-32-35-38-41-44-47-53(56)59-50(48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2)49-58-52(55)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3/h50H,4-49H2,1-3H3
Mol Wt
835.3929999999992
Smiles
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC
Mol Log P
17.20869999999997
In Ch Ikey
QRJMBNGGFSPTQP-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.035
Num Hacceptors
6
Isomeric Smiles
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC
Canonical Smiles
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC
Herb Alias Names
2177-97-11,3-di(hexadecanoyloxy)propan-2-yl octadecanoate1,3-Dipalmitoyl-2-stearin1-O,3-O-Dipalmitoyl-2-O-stearoyl-L-glycerolOctadecanoic acid, 2-[(1-oxohexadecyl)oxy]-1-[[(1-oxohexadecyl)oxy]methyl]ethyl esterTG(16:0/18:0/16:0)1,3-Dipalmitoyl-2-stearoylglycerolbeta-2 PSP2-Stearo-1,3-dipalmitinStearin, 1,3-dipalmito-2-
Molecular Formula
C53H102O6
Molecular Formula
C53H102O6
Num Rotatable Bonds
49