ITCMDBv1
IngredientID 2655

(2s)-1,2-di-o-palmitoyl-3-o-(6-sulpho-alpha-d-quinovopyranosyl)glycerol

C41H78O12S

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

Scalar fields from the final ingredient record.

Ingredient Id
2655
Core Entity Id
6139
Source Entity Count
1
Preferred Name
(2s)-1,2-di-o-palmitoyl-3-o-(6-sulpho-alpha-d-quinovopyranosyl)glycerol
Name En
Pubchem Id
481096
Smiles Canonical
CCCCCCCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CS(=O)(=O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC
Molecular Formula
C41H78O12S
Molecular Weight
795.1300
Inchikey
RVUUQPKXGDTQPG-JUDHQOGESA-N
Inchi
InChI=1S/C41H78O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(42)50-31-34(32-51-41-40(46)39(45)38(44)35(53-41)33-54(47,48)49)52-37(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,38-41,44-46H,3-33H2,1-2H3,(H,47,48,49)/t34-,35-,38-,39+,40-,41+/m1/s1
Isomeric Smiles
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CS(=O)(=O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC
Cas Id
Ob Score
Mol Logp
8.1160
Num H Donors
4
Num H Acceptors
11
Num Rotatable Bonds
36
Drug Likeness
0.0270
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(2s)-1,2-di-o-palmitoyl-3-o-(6-sulpho-alpha-d-quinovopyranosyl)glycerol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s)-1,2-di-o-palmitoyl-3-o-(6-sulpho-alpha-d-quinovopyranosyl)glycerol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2S)-2,3-Bis[(1-oxohexadecyl)oxy]propyl 6-deoxy-6-sulfo-I+/--D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-2,3-Bis[(1-oxohexadecyl)oxy]propyl 6-deoxy-6-sulfo-I+/--D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1207915
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1207915
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID901142608
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID901142608
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27465454
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27465454
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2S,3S,4S,5R,6S)-6-[(2S)-2,3-di(hexadecanoyloxy)propoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methanesulfonic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,3S,4S,5R,6S)-6-[(2S)-2,3-di(hexadecanoyloxy)propoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methanesulfonic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
[6-((2S)-2,3-Dihexadecanoyloxypropoxy)(2S,3S,4S,6S,5R)-3,4,5-trihydroxy-2H-3,4,5,6-tetrahydropyran-2-yl]methanesulfonic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
[6-((2S)-2,3-Dihexadecanoyloxypropoxy)(2S,3S,4S,6S,5R)-3,4,5-trihydroxy-2H-3,4,5,6-tetrahydropyran-2-yl]methanesulfonic acid
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2S)-2,3-Bis[(1-oxohexadecyl)oxy]propyl 6-deoxy-6-sulfo-I+/--D-glucopyranoside1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROLCHEMBL1207915DTXSID901142608Q27465454[(2S,3S,4S,5R,6S)-6-[(2S)-2,3-di(hexadecanoyloxy)propoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methanesulfonic acid[6-((2S)-2,3-Dihexadecanoyloxypropoxy)(2S,3S,4S,6S,5R)-3,4,5-trihydroxy-2H-3,4,5,6-tetrahydropyran-2-yl]methanesulfonic acid

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN006563
Npass
NPC176811
Tcmid
6480
Pub Chem
481096

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C41H78O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(42)50-31-34(32-51-41-40(46)39(45)38(44)35(53-41)33-54(47,48)49)52-37(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,38-41,44-46H,3-33H2,1-2H3,(H,47,48,49)/t34-,35-,38-,39+,40-,41+/m1/s1
Mol Wt
795.1299999999993
Mol Log P
8.11600000000001
In Ch Ikey
RVUUQPKXGDTQPG-JUDHQOGESA-N
Num Hdonors
4
Drug Likeness
0.027
Num Hacceptors
11
Isomeric Smiles
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CS(=O)(=O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC
Canonical Smiles
CCCCCCCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CS(=O)(=O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC
Herb Alias Names
1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROLCHEMBL1207915DTXSID901142608Q27465454(2S)-2,3-Bis[(1-oxohexadecyl)oxy]propyl 6-deoxy-6-sulfo-I+/--D-glucopyranoside[(2S,3S,4S,5R,6S)-6-[(2S)-2,3-di(hexadecanoyloxy)propoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methanesulfonic acid[6-((2S)-2,3-Dihexadecanoyloxypropoxy)(2S,3S,4S,6S,5R)-3,4,5-trihydroxy-2H-3,4,5,6-tetrahydropyran-2-yl]methanesulfonic acid
Molecular Formula
C41H78O12S
Num Rotatable Bonds
36