ITCMDBv1
IngredientID 39693

1-o-beta-d-galactosyl(6→1)-alpha-d-galactosyl-2,3-o-dihexadecanoyl-glycerol

C47H88O15

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
39693
Core Entity Id
75784
Source Entity Count
1
Preferred Name
1-o-beta-d-galactosyl(6→1)-alpha-d-galactosyl-2,3-o-dihexadecanoyl-glycerol
Name En
Pubchem Id
24865464
Smiles Canonical
CCCCCCCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC
Molecular Formula
C47H88O15
Molecular Weight
893.2060
Inchikey
TUUXXJDESDKYDH-GFBMXRCWSA-N
Inchi
InChI=1S/C47H88O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-38(49)57-32-35(60-39(50)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)33-58-46-45(56)43(54)41(52)37(62-46)34-59-47-44(55)42(53)40(51)36(31-48)61-47/h35-37,40-48,51-56H,3-34H2,1-2H3/t35-,36-,37-,40-,41+,42+,43+,44-,45-,46-,47-/m1/s1
Isomeric Smiles
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC
Cas Id
Ob Score
Mol Logp
6.0447
Num H Donors
7
Num H Acceptors
15
Num Rotatable Bonds
38
Drug Likeness
0.0280
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
1-O--beta-D-Galactosyl (6->1)--alpha-D-galactosyl-2,3-O-dihexadecanoyl-glycerol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-o-beta-d-galactosyl(6→1)-alpha-d-galactosyl-2,3-o-dihexadecanoyl-glycerol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-o-beta-d-galactosyl(6→1)-alpha-d-galactosyl-2,3-o-dihexadecanoyl-glycerol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-O-[beta-D-Glc-(1->6)-beta-D-Gal]-1,2-di-O-palmitoyl-d3-sn-glycerol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-O-[beta-D-Glc-(1->6)-beta-D-Gal]-1,2-di-O-palmitoyl-d3-sn-glycerol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[beta-D-Glc-(1->6)-beta-D-Gal]-1,2-dipalmitoyl-d3-sn-glycerol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[beta-D-Glc-(1->6)-beta-D-Gal]-1,2-dipalmitoyl-d3-sn-glycerol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[beta-D-Glc-(1->6)-beta-D-Gal]-1,2-dipalmitoyl-sn-glycerol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[beta-D-Glc-(1->6)-beta-D-Gal]-1,2-dipalmitoyl-sn-glycerol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[beta-D-Glcp-(1->6)-beta-D-Galp]-1,2-dipalmitoyl-d3-sn-glycerol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[beta-D-Glcp-(1->6)-beta-D-Galp]-1,2-dipalmitoyl-d3-sn-glycerol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[beta-D-Glcp-(1->6)-beta-D-Galp]-1,2-dipalmitoyl-sn-glycerol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[beta-D-Glcp-(1->6)-beta-D-Galp]-1,2-dipalmitoyl-sn-glycerol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[beta-D-glucosyl-(1->6)-beta-D-galactosyl]-1,2-dipalmitoyl-sn-glycerol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[beta-D-glucosyl-(1->6)-beta-D-galactosyl]-1,2-dipalmitoyl-sn-glycerol
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:140460
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:140460
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:140463
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:140463
Role
alias
Source
itcmdb_public
Preferred
No
Name
betaGGL-C16
Role
alias
Source
HERB_v2
Preferred
No
Name
betaGGL-C16
Role
alias
Source
itcmdb_public
Preferred
No
Name
betaGGL-C16-d3
Role
alias
Source
HERB_v2
Preferred
No
Name
betaGGL-C16-d3
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1-O--beta-D-Galactosyl (6->1)--alpha-D-galactosyl-2,3-O-dihexadecanoyl-glycerol3-O-[beta-D-Glc-(1->6)-beta-D-Gal]-1,2-di-O-palmitoyl-d3-sn-glycerol3-[beta-D-Glc-(1->6)-beta-D-Gal]-1,2-dipalmitoyl-d3-sn-glycerol3-[beta-D-Glc-(1->6)-beta-D-Gal]-1,2-dipalmitoyl-sn-glycerol3-[beta-D-Glcp-(1->6)-beta-D-Galp]-1,2-dipalmitoyl-d3-sn-glycerol3-[beta-D-Glcp-(1->6)-beta-D-Galp]-1,2-dipalmitoyl-sn-glycerol3-[beta-D-glucosyl-(1->6)-beta-D-galactosyl]-1,2-dipalmitoyl-sn-glycerolCHEBI:140460CHEBI:140463betaGGL-C16betaGGL-C16-d3

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN002847
Tcmid
8076
Pub Chem
24865464
Etcm Ingredient
1-O--beta-D-Galactosyl (6->1)--alpha-D-galactosyl-2,3-O-dihexadecanoyl-glycerol
Itcmdb Generated
ITX-INGREDIENT-24A8026EA237

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C47H88O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-38(49)57-32-35(60-39(50)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)33-58-46-45(56)43(54)41(52)37(62-46)34-59-47-44(55)42(53)40(51)36(31-48)61-47/h35-37,40-48,51-56H,3-34H2,1-2H3/t35-,36-,37-,40-,41+,42+,43+,44-,45-,46-,47-/m1/s1
Mol Wt
893.2059999999996
Mol Log P
6.044700000000008
In Ch Ikey
TUUXXJDESDKYDH-GFBMXRCWSA-N
Num Hdonors
7
Drug Likeness
0.028
Num Hacceptors
15
Isomeric Smiles
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC
Canonical Smiles
CCCCCCCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC
Herb Alias Names
3-[beta-D-glucosyl-(1->6)-beta-D-galactosyl]-1,2-dipalmitoyl-sn-glycerolbetaGGL-C16betaGGL-C16-d3CHEBI:140460CHEBI:1404633-[beta-D-Glc-(1->6)-beta-D-Gal]-1,2-dipalmitoyl-d3-sn-glycerol3-[beta-D-Glc-(1->6)-beta-D-Gal]-1,2-dipalmitoyl-sn-glycerol3-[beta-D-Glcp-(1->6)-beta-D-Galp]-1,2-dipalmitoyl-sn-glycerol3-[beta-D-Glcp-(1->6)-beta-D-Galp]-1,2-dipalmitoyl-d3-sn-glycerol3-O-[beta-D-Glc-(1->6)-beta-D-Gal]-1,2-di-O-palmitoyl-d3-sn-glycerol
Molecular Weight
892.610
Molecular Formula
C47H88O15
Molecular Formula
C47H88O15
Num Rotatable Bonds
38
Fda Maximum Daily Dose (Fdamdd)
0.006
Quantitative Estimate Of Drug Likeness（Qed）
0.028