Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13748
- Core Entity Id
- 18451
- Source Entity Count
- 1
- Preferred Name
- Carbohydrate
- Name En
- Pubchem Id
- 45266862
- Smiles Canonical
- CC(=O)NC1C(CC(OC1C(C(CO)OC2(CC(C(C(O2)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)(C(=O)O)OC3C(C(OC(C3O)OC4C(OC(C(C4O)O)O)CO)CO)O)O
- Molecular Formula
- C34H56N2O27
- Molecular Weight
- 924.8090
- Inchikey
- IESOVNOGVZBLMG-BUZVEHKISA-N
- Inchi
- InChI=1S/C34H56N2O27/c1-9(41)35-17-11(43)3-33(31(53)54,61-26(17)19(46)13(45)5-37)60-15(7-39)21(48)27-18(36-10(2)42)12(44)4-34(62-27,32(55)56)63-28-20(47)14(6-38)58-30(24(28)51)59-25-16(8-40)57-29(52)23(50)22(25)49/h11-30,37-40,43-52H,3-8H2,1-2H3,(H,35,41)(H,36,42)(H,53,54)(H,55,56)/t11-,12-,13+,14+,15+,16+,17+,18+,19+,20-,21+,22+,23+,24+,25+,26+,27+,28-,29+,30-,33+,34-/m0/s1
- Isomeric Smiles
- CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)(C(=O)O)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O)CO)CO)O)O
- Cas Id
- Ob Score
- Mol Logp
- -11.0496
- Num H Donors
- 18
- Num H Acceptors
- 25
- Num Rotatable Bonds
- 18
- Drug Likeness
- 0.0610
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Carbohydrate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Carbohydrate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
carbohydrate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:59210
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:59210
Role
alias
Source
HERB_v2
Preferred
No
Name
Disialyllactose
Role
alias
Source
itcmdb_public
Preferred
No
Name
Disialyllactose
Role
alias
Source
HERB_v2
Preferred
No
Name
Epitope ID:130676
Role
alias
Source
itcmdb_public
Preferred
No
Name
Epitope ID:130676
Role
alias
Source
HERB_v2
Preferred
No
Name
GD3 carbohydrate moiety
Role
alias
Source
itcmdb_public
Preferred
No
Name
GD3 carbohydrate moiety
Role
alias
Source
HERB_v2
Preferred
No
Name
N-acetyl-alpha-neuraminyl-(2->8)-N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucose
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-acetyl-alpha-neuraminyl-(2->8)-N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucose
Role
alias
Source
HERB_v2
Preferred
No
Name
Neu5Aca2-8Neu5Aca2-3Galb1-4Glcb
Role
alias
Source
itcmdb_public
Preferred
No
Name
Neu5Aca2-8Neu5Aca2-3Galb1-4Glcb
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-N-acetylneuraminyl-(2->8)-alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucose
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-N-acetylneuraminyl-(2->8)-alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucose
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-Glcp
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-Glcp
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoseCHEBI:59210DisialyllactoseEpitope ID:130676GD3 carbohydrate moietyN-acetyl-alpha-neuraminyl-(2->8)-N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucoseNeu5Aca2-8Neu5Aca2-3Galb1-4Glcbalpha-N-acetylneuraminyl-(2->8)-alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosealpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glcalpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-Glcp
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019713
Npass
NPC35950
Tcmid
33100
Pub Chem
45266862
Tcmbank
TCMBANKIN032087
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C34H56N2O27/c1-9(41)35-17-11(43)3-33(31(53)54,61-26(17)19(46)13(45)5-37)60-15(7-39)21(48)27-18(36-10(2)42)12(44)4-34(62-27,32(55)56)63-28-20(47)14(6-38)58-30(24(28)51)59-25-16(8-40)57-29(52)23(50)22(25)49/h11-30,37-40,43-52H,3-8H2,1-2H3,(H,35,41)(H,36,42)(H,53,54)(H,55,56)/t11-,12-,13+,14+,15+,16+,17+,18+,19+,20-,21+,22+,23+,24+,25+,26+,27+,28-,29+,30-,33+,34-/m0/s1
Mol Wt
924.8090000000008
Smiles
CC(=O)NC1C(CC(OC1C(C(CO)OC2(CC(C(C(O2)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)(C(=O)O)OC3C(C(OC(C3O)OC4C(OC(C(C4O)O)O)CO)CO)O)O
Mol Log P
-11.04960000000002
In Ch Ikey
IESOVNOGVZBLMG-BUZVEHKISA-N
Num Hdonors
18
Drug Likeness
0.061
Num Hacceptors
25
Isomeric Smiles
CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)(C(=O)O)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O)CO)CO)O)O
Canonical Smiles
CC(=O)NC1C(CC(OC1C(C(CO)OC2(CC(C(C(O2)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)(C(=O)O)OC3C(C(OC(C3O)OC4C(OC(C(C4O)O)O)CO)CO)O)O
Herb Alias Names
GD3 carbohydrate moietyDisialyllactoseCHEBI:59210alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-Glcpalpha-N-acetylneuraminyl-(2->8)-alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucoseN-acetyl-alpha-neuraminyl-(2->8)-N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosealpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoseEpitope ID:130676Neu5Aca2-8Neu5Aca2-3Galb1-4Glcb
Molecular Formula
C34H56N2O27
Molecular Formula
C34H56N2O27
Num Rotatable Bonds
18