ITCMDBv1
IngredientID 19751

Ganglioside

C73H131N3O31

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 5Ingredient: 1Target: 12Links: 17
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
19751
Core Entity Id
25135
Source Entity Count
1
Preferred Name
Ganglioside
Name En
Pubchem Id
9963963
Smiles Canonical
CCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)NC(=O)C)OC5(CC(C(C(O5)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)C(C=CCCCCCCCCCCCCC)O
Molecular Formula
C73H131N3O31
Molecular Weight
1546.8410
Inchikey
QPJBWNIQKHGLAU-IQZHVAEDSA-N
Inchi
InChI=1S/C73H131N3O31/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(87)76-44(45(84)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-98-69-61(94)59(92)63(50(39-80)101-69)103-71-62(95)67(107-73(72(96)97)35-46(85)53(74-42(3)82)66(106-73)55(88)47(86)36-77)64(51(40-81)102-71)104-68-54(75-43(4)83)65(57(90)49(38-79)99-68)105-70-60(93)58(91)56(89)48(37-78)100-70/h31,33,44-51,53-71,77-81,84-86,88-95H,5-30,32,34-41H2,1-4H3,(H,74,82)(H,75,83)(H,76,87)(H,96,97)/b33-31+/t44-,45+,46-,47+,48+,49+,50+,51+,53+,54+,55+,56-,57-,58-,59+,60+,61+,62+,63+,64-,65+,66+,67+,68-,69+,70-,71-,73-/m0/s1
Isomeric Smiles
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
Cas Id
Ob Score
Mol Logp
-1.0424
Num H Donors
20
Num H Acceptors
30
Num Rotatable Bonds
52
Drug Likeness
0.0260
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Ganglioside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Ganglioside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ganglioside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ganglioside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ganglioside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
G(M1) Ganglioside
Role
alias
Source
itcmdb_public
Preferred
No
Name
G(M1) Ganglioside
Role
alias
Source
HERB_v2
Preferred
No
Name
GANGLIOSIDE GM1
Role
alias
Source
itcmdb_public
Preferred
No
Name
GANGLIOSIDE GM1
Role
alias
Source
HERB_v2
Preferred
No
Name
Ganglioside A2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ganglioside A2
Role
alias
Source
HERB_v2
Preferred
No
Name
Ganglioside G1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ganglioside G1
Role
alias
Source
HERB_v2
Preferred
No
Name
Ganglioside G4
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ganglioside G4
Role
alias
Source
HERB_v2
Preferred
No
Name
Ganglioside GGtet1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ganglioside GGtet1
Role
alias
Source
HERB_v2
Preferred
No
Name
Ganglioside GM1 [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ganglioside GM1 [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Ganglioside GM1a
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ganglioside GM1a
Role
alias
Source
HERB_v2
Preferred
No
Name
Ganglioside M1
Role
alias
Source
HERB_v2
Preferred
No
Name
Ganglioside M1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Siagoside hydrate
Role
alias
Source
HERB_v2
Preferred
No
Name
Siagoside hydrate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

G(M1) GangliosideGANGLIOSIDE GM1Ganglioside A2Ganglioside G1Ganglioside G4Ganglioside GGtet1Ganglioside GM1 [MI]Ganglioside GM1aGanglioside M1Siagoside hydrate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN027198
Tcmid
23337
Sym Map
SMIT24052
Pub Chem
9963963
Tcmbank
TCMBANKIN021641
Itcmdb Generated
ITX-INGREDIENT-C142875CB09A

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C73H131N3O31/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(87)76-44(45(84)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-98-69-61(94)59(92)63(50(39-80)101-69)103-71-62(95)67(107-73(72(96)97)35-46(85)53(74-42(3)82)66(106-73)55(88)47(86)36-77)64(51(40-81)102-71)104-68-54(75-43(4)83)65(57(90)49(38-79)99-68)105-70-60(93)58(91)56(89)48(37-78)100-70/h31,33,44-51,53-71,77-81,84-86,88-95H,5-30,32,34-41H2,1-4H3,(H,74,82)(H,75,83)(H,76,87)(H,96,97)/b33-31+/t44-,45+,46-,47+,48+,49+,50+,51+,53+,54+,55+,56-,57-,58-,59+,60+,61+,62+,63+,64-,65+,66+,67+,68-,69+,70-,71-,73-/m0/s1
Mol Wt
1546.841000000001
Smiles
CCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)NC(=O)C)OC5(CC(C(C(O5)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)C(C=CCCCCCCCCCCCCC)O
Mol Log P
-1.042400000000005
Version
v2
In Ch Ikey
QPJBWNIQKHGLAU-IQZHVAEDSA-N
Suppress
0
Num Hdonors
20
Drug Likeness
0.026
Num Hacceptors
30
Isomeric Smiles
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
Canonical Smiles
CCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)NC(=O)C)OC5(CC(C(C(O5)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)C(C=CCCCCCCCCCCCCC)O
Herb Alias Names
GANGLIOSIDE GM1Ganglioside M1Ganglioside G1Siagoside hydrateG(M1) GangliosideGanglioside A2Ganglioside G4Ganglioside GM1 [MI]Ganglioside GM1aGanglioside GGtet1
Molecular Formula
C73H131N3O31
Molecular Formula
C73H131N3O31
Num Rotatable Bonds
52