Acidic Sophorolipids non-acetylated
Basic information
- CAS
328569-86-4- Standard SMILES
CC(CCCCCC/C=C\CCCCCCCC(=O)O)O[C@@H]1O[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]1O- InChIKey
MRMIIYJPIRIFCV-QNFSESTQSA-N- Molecular formula
- C30H54O13
- Average molar mass
- 622.7 g/mol
- Monoisotopic mass
- 622.35644177
Overview
(9Z)-17-hydroxyoctadec-9-enoic acid 17-O-sophoroside is a sophoroside resulting from the formal condensation of the alcoholic hydroxy group of 17-hydroxyoleic acid with beta-sophorose. It is a sophoroside and a sophorolipid. It is functionally related to a (9Z)-17-hydroxyoctadec-9-enoic acid. It is a conjugate acid of a (9Z)-17-hydroxyoctadec-9-enoate 17-O-sophoroside.
Names & identifiers
- Preferred name
- Acidic Sophorolipids non-acetylated
- IUPAC
- (Z)-17-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadec-9-enoic acid
Names & synonyms
17-hydroxyoleic acid 17-O-sophoroside328569-86-4Acidic Sophorolipids non-acetylatedCHEMBL5188970CHEBI:145469DTXSID701141773DA71484(9Z)-17-hydroxyoctadec-9-enoic acid 17-O-sophoroside17-hydroxyoleic acid 17-O-beta-D-glucosyl-(1->2)-beta-D-glucoside(9Z)-17-[(2-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy]octadec-9-enoic acid(9Z)-17-[(2-O-I(2)-D-Glucopyranosyl-I(2)-D-glucopyranosyl)oxy]-9-octadecenoic acid(9Z)-17-hydroxyoctadec-9-enoic acid 17-O-beta-D-glucosyl-(1->2)-beta-D-glucoside
Show more names
17-[(2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]octadec-9-enoic acid(Z)-17-[(2R,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadec-9-enoic acid(Z)-17-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxyoctadec-9-enoic acid
Database identifiers
- CAS
328569-86-4
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 216 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 21
- Heavy atoms
- 43
- Formal charge
- 0
- Complexity
- 783
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Compound notes
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