ChemFOnt: Showing chemical card for Ganglioside GT1c (d18:1/24:1(15Z)) (CFc000007582)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:53:58 UTC

Chemfont ID

CFc000007582

Molecule Identification

Common Name

Ganglioside GT1c (d18:1/24:1(15Z))

Definition

3301

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₀₂H₁₇₆N₄O₄₇

Average Molecular Weight

2210.4874

Monoisotopic Molecular Weight

2209.150488886

IUPAC Name

(2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-(tetracos-15-enamido)octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-3-acetamido-4-hydroxyoxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-3-acetamido-4-hydroxyoxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Traditional Name

CAS Registry Number

None

SMILES

[H][C@@](O)(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]([H])(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]([H])(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]1([H])[C@@]([H])(O)[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OC[C@]([H])(NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)[C@]([H])(O)C=CCCCCCCCCCCCCC)[C@]([H])(O)[C@@]2([H])O)O[C@]([H])(CO)[C@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]1([H])CC(C)=O)C(O)=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C102H176N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-72(123)106-60(61(118)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)54-140-94-84(132)82(130)87(70(52-112)143-94)146-96-85(133)92(88(71(53-113)144-96)147-93-59(43-55(3)114)86(78(126)67(49-109)141-93)145-95-83(131)81(129)77(125)66(48-108)142-95)153-102(99(138)139)46-64(121)75(105-58(6)117)91(152-102)80(128)69(51-111)149-101(98(136)137)45-63(120)74(104-57(5)116)90(151-101)79(127)68(50-110)148-100(97(134)135)44-62(119)73(103-56(4)115)89(150-100)76(124)65(122)47-107/h21-22,39,41,59-71,73-96,107-113,118-122,124-133H,7-20,23-38,40,42-54H2,1-6H3,(H,103,115)(H,104,116)(H,105,117)(H,106,123)(H,134,135)(H,136,137)(H,138,139)/t59-,60+,61-,62+,63+,64+,65-,66-,67-,68-,69-,70-,71-,73-,74-,75-,76-,77+,78+,79-,80-,81+,82-,83-,84-,85-,86-,87-,88+,89?,90?,91?,92-,93+,94-,95+,96+,100-,101-,102+/m1/s1

InChI Key

LWUIKSGTHLJGQX-QELNAKMKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Methoxyaniline
Anilide
Phenoxy compound
Anisole
Benzoyl
Phenol ether
Methoxybenzene
N-arylamide
Aryl alkyl ketone
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Acetamide
Vinylogous amide
Secondary carboxylic acid amide
Carboxamide group
Ether
Carboxylic acid derivative
Hydrocarbon derivative
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

kynurenamines (CHEBI:28613 )
a small molecule (CPD-12022 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0012018)
Extracellular (HMDB: HMDB0012018)

Source

Exogenous

Exogenous (HMDB: HMDB0012018)

Food

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Endogenous

Endogenous (HMDB: HMDB0012018)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.24 g/L	ALOGPS
logP	1.33	ALOGPS
logP	0.5	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	2.26	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	47	ChemAxon
Hydrogen Donor Count	29	ChemAxon
Polar Surface Area	819.65 Å²	ChemAxon
Rotatable Bond Count	72	ChemAxon
Refractivity	527.1 m³·mol⁻¹	ChemAxon
Polarizability	234.14 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB028687

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Ganglioside GT1c (d18:1/24:1(15Z)) (CFc000007582)

MOL for CFc000007582 (Ganglioside GT1c (d18:1/24:1(15Z)))

3D MOL for CFc000007582 (Ganglioside GT1c (d18:1/24:1(15Z)))

3D SDF for CFc000007582 (Ganglioside GT1c (d18:1/24:1(15Z)))

3D-SDF for CFc000007582 (Ganglioside GT1c (d18:1/24:1(15Z)))

PDB for CFc000007582 (Ganglioside GT1c (d18:1/24:1(15Z)))

3D PDB for CFc000007582 (Ganglioside GT1c (d18:1/24:1(15Z)))

SMILES for CFc000007582 (Ganglioside GT1c (d18:1/24:1(15Z)))

INCHI for CFc000007582 (Ganglioside GT1c (d18:1/24:1(15Z)))

Structure for CFc000007582 (Ganglioside GT1c (d18:1/24:1(15Z)))

3D Structure for CFc000007582 (Ganglioside GT1c (d18:1/24:1(15Z)))