2,3-di-O-phytanyl-1-O-(mannopyranosyl-(2-sulfate)-(1-2)-glucopyranosyl)-sn-glycerol

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Basic information

CAS: 153085-58-6
Standard SMILES: CC(C)CCCC(C)CCCC(C)CCCC(C)CCO[C@@H](COCCC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)C[C@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OS(=O)(=O)O
InChIKey: NYWXUCFVYKXRDV-KBXWXCNQSA-N
Molecular formula: C55H108O16S
Average molar mass: 1,057.5 g/mol
Monoisotopic mass: 1,056.73580853

Overview

a sulfated disaccharide derivative of 2,3-di-O-phytanyl-sn-glycerol; a glycolipid of Halobacterium trapanicum; structure given in first source

Names & identifiers

Preferred name: 2,3-di-O-phytanyl-1-O-(mannopyranosyl-(2-sulfate)-(1-2)-glucopyranosyl)-sn-glycerol
IUPAC: [(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2R)-2-(3,7,11,15-tetramethylhexadecoxy)-3-[(7S,11S)-3,7,11,15-tetramethylhexadecoxy]propyl]oxan-3-yl]oxyoxan-3-yl] hydrogen sulfate
English name: 2,3-di-O-phytanyl-1-O-(mannopyranosyl-(2-sulfate)-(1-2)-glucopyranosyl)-sn-glycerol
Molecular formula: C55H108O16S
Molecular weight: 1057.5

Names & synonyms

2,3-Diphytanyl-msgg153085-58-62,3-Di-O-phytanyl-1-O-(mannopyranosyl-(2-sulfate)-(1-2)-glucopyranosyl)-sn-glycerol2,3-Di-O-phytanyl-1-O-(mannopyranosyl-(2-sulfate)-alpha-D-(1-2)-glucopyranosyl-alpha-D)-sn-glycerolRefChem:81535α-D-Glucopyranoside, (2S)-2,3-bis[[(3R,7R,11R)-3,7,11,15-tetramethylhexadecyl]oxy]propyl 2-O-(2-O-sulfo-α-D-mannopyranosyl)-

Database identifiers

CAS: 153085-58-6
PubChem CID: 197640

Properties

Computed structural properties

XLogP: 13.3
Topological polar surface area: 260 Å²
Hydrogen bond donors: 8
Hydrogen bond acceptors: 16
Rotatable bonds: 41
Heavy atoms: 72
Formal charge: 0
Complexity: 1,470

Physicochemical properties

Density: 1.13 · 1.13±0.1 g/cm3(Predicted)
pka: -3 · -3+-.0.18(Predicted)

Related reactions

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Compound notes

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