ITCMDBv1
IngredientID 38039

1,2-dioctadecanoyl-sn-glycerol

C39H76O5

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Relationship Network

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Herb: 1Ingredient: 1Target: 6Links: 13
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
38039
Core Entity Id
61325
Source Entity Count
1
Preferred Name
1,2-dioctadecanoyl-sn-glycerol
Name En
Pubchem Id
9543705
Smiles Canonical
CCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCC
Molecular Formula
C39H76O5
Molecular Weight
625.0320
Inchikey
UHUSDOQQWJGJQS-QNGWXLTQSA-N
Inchi
InChI=1S/C39H76O5/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/h37,40H,3-36H2,1-2H3/t37-/m0/s1
Isomeric Smiles
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCC
Cas Id
1323-83-7
Ob Score
19.6350
Mol Logp
11.9567
Num H Donors
1
Num H Acceptors
5
Num Rotatable Bonds
36
Drug Likeness
0.0550
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
1,2-Dioctadecanoyl-Sn-Glycerol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1,2-Dioctadecanoyl-Sn-Glycerol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,2-dioctadecanoyl-sn-glycerol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,2-dioctadecanoyl-sn-glycerol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,2-dioctadecanoyl-sn-glycerol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,2-dioctadecanoyl-sn-glycerol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(S)-3-Hydroxypropane-1,2-diyl distearate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-3-Hydroxypropane-1,2-diyl distearate
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-Distearin, S-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-Distearin, S-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-di-O-stearoyl-sn-glycerol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-di-O-stearoyl-sn-glycerol
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-distearoyl-sn-glycerol
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-distearoyl-sn-glycerol
Role
alias
Source
itcmdb_public
Preferred
No
Name
10567-21-2
Role
alias
Source
HERB_v2
Preferred
No
Name
10567-21-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
DG(18:0/18:0/0:0)
Role
alias
Source
HERB_v2
Preferred
No
Name
DG(18:0/18:0/0:0)
Role
alias
Source
TCMBank
Preferred
No
Name
DG(18:0/18:0/0:0)
Role
alias
Source
itcmdb_public
Preferred
No
Name
DIACYL GLYCEROL
Role
alias
Source
HERB_v2
Preferred
No
Name
DIACYL GLYCEROL
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-1,2-Distearin
Role
alias
Source
HERB_v2
Preferred
No
Name
L-1,2-Distearin
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMGL02010037
Role
alias
Source
TCMBank
Preferred
No
Name
[(1S)-1-(hydroxymethyl)-2-octadecanoyloxy-ethyl] octadecanoate
Role
alias
Source
TCMBank
Preferred
No
Name
[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] octadecanoate
Role
alias
Source
TCMBank
Preferred
No
Name
[(2S)-3-hydroxy-2-octadecanoyloxypropyl] octadecanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S)-3-hydroxy-2-octadecanoyloxypropyl] octadecanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
octadecanoic acid [(1S)-1-(hydroxymethyl)-2-(1-oxooctadecoxy)ethyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
stearic acid [(1S)-1-methylol-2-stearoyloxy-ethyl] ester
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(S)-3-Hydroxypropane-1,2-diyl distearate1,2-Distearin, S-1,2-di-O-stearoyl-sn-glycerol1,2-distearoyl-sn-glycerol10567-21-2DG(18:0/18:0/0:0)DIACYL GLYCEROLL-1,2-DistearinLMGL02010037[(1S)-1-(hydroxymethyl)-2-octadecanoyloxy-ethyl] octadecanoate[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] octadecanoate[(2S)-3-hydroxy-2-octadecanoyloxypropyl] octadecanoateoctadecanoic acid [(1S)-1-(hydroxymethyl)-2-(1-oxooctadecoxy)ethyl] esterstearic acid [(1S)-1-methylol-2-stearoyloxy-ethyl] ester

Cross References

Trusted external identifiers retained for this final record.

Cas
1323-83-7
Herb
HBIN000829
Npass
NPC250957
Tcmsp
MOL011314
Sym Map
SMIT12236
Pub Chem
9543705
Tcmbank
TCMBANKIN027588
Etcm Ingredient
1,2-dioctadecanoyl-sn-glycerol
Itcmdb Generated
ITX-INGREDIENT-3637CD3EED4C

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C39H76O5/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/h37,40H,3-36H2,1-2H3/t37-/m0/s1
Mol Wt
625.032
Cas Id
1323-83-7
Smiles
CCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCC
Mol Log P
11.95669999999999
Version
v1,v2
In Ch Ikey
UHUSDOQQWJGJQS-QNGWXLTQSA-N
Ob Score
19.63495919.6349590619.635
Suppress
0
Num Hdonors
1
Drug Likeness
0.055
Num Hacceptors
5
Isomeric Smiles
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCC
Molecule Weight
625.15
Canonical Smiles
CCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCC
Herb Alias Names
1,2-distearoyl-sn-glycerol10567-21-2DIACYL GLYCEROL1,2-Distearin, S-L-1,2-Distearin1,2-di-O-stearoyl-sn-glycerol[(2S)-3-hydroxy-2-octadecanoyloxypropyl] octadecanoateDG(18:0/18:0/0:0)(S)-3-Hydroxypropane-1,2-diyl distearate
Molecular Weight
624.570
Molecular Weight
625 g/mol
Molecular Formula
C39H76O5
Molecular Formula
C39H76O5
Molecular Formula
C39H76O5
Num Rotatable Bonds
36
Fda Maximum Daily Dose (Fdamdd)
0.012
Quantitative Estimate Of Drug Likeness（Qed）
0.055