Oleanolic acid base + O-HexA-Hex
PubChem CID
5087641
Structure
Molecular Formula
Synonyms
Oleanolic acid base + O-HexA-Hex
Molecular Weight
795.0 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2005-09-18
- Modify:2024-12-07
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too many undefined stereo centers
6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C42H66O14/c1-37(2)14-16-42(36(51)52)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-30(48)31(29(47)32(56-35)33(49)50)55-34-28(46)27(45)26(44)22(19-43)53-34/h8,21-32,34-35,43-48H,9-19H2,1-7H3,(H,49,50)(H,51,52)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
BQPYEFAVIPEQIK-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C2C1)C)C(=O)O)C
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C42H66O14
Computed by PubChem 2.1 (PubChem release 2019.06.18)
25406-56-8
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
795.0 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
4.5
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
8
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
14
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
794.44525677 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
794.44525677 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
233Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
56
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1560
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
18
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)
Spectra ID
Ionization Mode
Negative
Top 5 Peaks
793.43665 100
613.37994 2.67
99.01032 1.19
Accession ID
Authors
Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
Instrument
LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
Instrument Type
LC-ESI-QTOF
MS Level
MS2
Ionization Mode
NEGATIVE
Ionization
ESI
Collision Energy
6V
Column Name
Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
Retention Time
7.83
Precursor m/z
793.4382
Precursor Adduct
[M-H]-
Top 5 Peaks
793.43665 999
613.37994 27
99.01032 12
757.50452 9
614.35431 8
License
CC BY-NC-SA
Reference
Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
MoNA ID
MS Category
Experimental
MS Type
LC-MS
MS Level
MS2
Precursor Type
[M-H]-
Precursor m/z
793.4382
Instrument
LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
Instrument Type
LC-ESI-QTOF
Ionization
ESI
Ionization Mode
negative
Collision Energy
6V
Retention Time
7.83
Top 5 Peaks
793.43665 100
613.37994 2.67
99.01032 1.19
757.50452 0.88
614.35431 0.77
License
CC BY-SA NC
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Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Membrane
- FooDBLICENSEFooDB 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 (FooDB) and the original publication.https://foodb.ca/aboutSpinasaponin Ahttps://foodb.ca/compounds/FDB013035
- 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/citingSpinasaponin Ahttp://www.hmdb.ca/metabolites/HMDB0034533HMDB0034533_msms_2233547https://hmdb.ca/metabolites/HMDB0034533#spectra
- MassBank EuropeOleanolic acid base + O-HexA-Hexhttps://massbank.eu/MassBank/Result.jsp?inchikey=BQPYEFAVIPEQIK-UHFFFAOYSA-N
- MassBank of North America (MoNA)LICENSEThe content of the MoNA database is licensed under CC BY 4.0.https://mona.fiehnlab.ucdavis.edu/documentation/license
- WikidataOleanolic acid base + O-HexA-Hexhttps://www.wikidata.org/wiki/Q104944506
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS