Gymnemic acid xi
PubChem CID
15674687
Structure
Molecular Formula
Synonyms
- Gymnemic acid xi
- Gymnemic acid xi, (+)-
- UNII-U06F13N5GR
- U06F13N5GR
- Gymnemic acid xi (constituent of gymnema) [DSC]
Molecular Weight
847.0 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2007-02-12
- Modify:2025-01-11
Description
Gymnemic acid xi has been reported in Gymnema sylvestre with data available.
See also: Gymnema sylvestre leaf (part of).
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms
(2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8S,8aR,9R,10R,12aS,14aR,14bR)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-8a-[[(E)-2-methylbut-2-enoyl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C46H70O14/c1-11-23(3)38(55)57-22-46-26(19-41(5,6)36(35(46)52)60-39(56)24(4)12-2)25-13-14-28-42(7)17-16-30(58-40-33(51)31(49)32(50)34(59-40)37(53)54)43(8,21-47)27(42)15-18-44(28,9)45(25,10)20-29(46)48/h11-13,26-36,40,47-52H,14-22H2,1-10H3,(H,53,54)/b23-11+,24-12+/t26-,27+,28+,29-,30-,31-,32-,33+,34-,35-,36-,40+,42-,43-,44+,45+,46-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
HXMHDLGRRVPZTP-ZIDNNZLZSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
C/C=C(\C)/C(=O)OC[C@@]12[C@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C)C)[C@@H]1CC([C@H]([C@@H]2O)OC(=O)/C(=C/C)/C)(C)C)C)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C46H70O14
Computed by PubChem 2.2 (PubChem release 2021.10.14)
147899-35-2
- Gymnemic acid xi
- Gymnemic acid xi, (+)-
- UNII-U06F13N5GR
- U06F13N5GR
- Gymnemic acid xi (constituent of gymnema) [DSC]
- 147899-35-2
- beta-D-Glucopyranosiduronic acid, (3beta,4alpha,16beta,21beta,22alpha)-16,22,23-trihydroxy-21,28-bis(((2E)-2-methyl-1-oxo-2-buten-1-yl)oxy)olean-12-en-3-yl
- Gymnemic acid xi (constituent of gymnema)
- Q27290512
- .BETA.-D-GLUCOPYRANOSIDURONIC ACID, (3.BETA.,4.ALPHA.,16.BETA.,21.BETA.,22.ALPHA.)-16,22,23-TRIHYDROXY-21,28-BIS(((2E)-2-METHYL-1-OXO-2-BUTEN-1-YL)OXY)OLEAN-12-EN-3-YL
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
847.0 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
5.1
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
14
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
11
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
846.47655690 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
846.47655690 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
230 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
60
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1790
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
17
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
2
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 2021.10.14)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Gymnema sylvestre leaf (part of)
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- ChemIDplusChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linkingGYMNEMIC ACID XIhttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/U06F13N5GR
- Japan Chemical Substance Dictionary (Nikkaji)
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/Gymnemic acid xihttps://www.wikidata.org/wiki/Q27290512LOTUS Treehttps://lotus.naturalproducts.net/
- Wikidatagymnemic acid XIhttps://www.wikidata.org/wiki/Q27290512
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS