28-Glucopyranosyl-3-methyloleanolic acid
PubChem CID
131752118
Structure
Molecular Formula
Synonyms
- 28-Glucopyranosyl-3-methyloleanolic acid
- CHEBI:176262
- [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Molecular Weight
632.9 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2017-11-22
- Modify:2024-12-07
Description
28-Glucopyranosyl-3-methyloleanolic acid is a triterpenoid saponin.
Chemical Structure Depiction
Conformer generation is disallowed since too many undefined stereo centers
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C37H60O8/c1-32(2)15-17-37(31(42)45-30-29(41)28(40)27(39)23(20-38)44-30)18-16-35(6)21(22(37)19-32)9-10-25-34(5)13-12-26(43-8)33(3,4)24(34)11-14-36(25,35)7/h9,22-30,38-41H,10-20H2,1-8H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
RMYQUHMJDCWPQR-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC)C)C)C2C1)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C37H60O8
Computed by PubChem 2.1 (PubChem release 2019.06.18)
51996-63-5
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
632.9 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
6.2
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
632.42881887 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
632.42881887 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
126Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
45
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1200
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
13
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)
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Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- Extracellular
- Membrane
- ChEBI28-Glucopyranosyl-3-methyloleanolic acidhttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:176262
- Human Metabolome Database (HMDB)LICENSEHMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.http://www.hmdb.ca/citing28-Glucopyranosyl-3-methyloleanolic acidhttp://www.hmdb.ca/metabolites/HMDB0036966
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS