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3-(4'O-Malonyl)Rha(1-2)Gal(1-2)GluA-Soyasaponenol B

PubChem CID
134771145
Structure
3-(4'O-Malonyl)Rha(1-2)Gal(1-2)GluA-Soyasaponenol B_small.png
Molecular Formula
Synonyms
3-(4'O-Malonyl)Rha(1-2)Gal(1-2)GluA-Soyasaponenol B
Molecular Weight
1029.2 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2018-09-05
  • Modify:
    2025-02-01

1 Structures

1.1 2D Structure

Chemical Structure Depiction
3-(4'O-Malonyl)Rha(1-2)Gal(1-2)GluA-Soyasaponenol B.png

1.2 3D Status

Conformer generation is disallowed since too many atoms

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aR,9R,12aS,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-(2-carboxyacetyl)oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C51H80O21/c1-22-38(69-31(57)17-30(55)56)36(62)37(63)43(66-22)71-40-33(59)32(58)25(20-52)67-44(40)72-41-35(61)34(60)39(42(64)65)70-45(41)68-29-12-13-48(5)26(49(29,6)21-53)11-14-51(8)27(48)10-9-23-24-18-46(2,3)19-28(54)47(24,4)15-16-50(23,51)7/h9,22,24-29,32-41,43-45,52-54,58-63H,10-21H2,1-8H3,(H,55,56)(H,64,65)/t22-,24-,25+,26?,27?,28+,29-,32-,33-,34-,35-,36-,37+,38-,39-,40+,41+,43-,44-,45+,47+,48-,49+,50+,51+/m0/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

UPFQKOYQKKVLFU-NJYNVVEYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5(C([C@@]4(C)CO)CC[C@@]6(C5CC=C7[C@]6(CC[C@@]8([C@H]7CC(C[C@H]8O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)OC(=O)CC(=O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C51H80O21
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
1029.2 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2.6
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
11
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
21
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
13
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
1028.51920956 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
1028.51920956 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
338 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
72
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
2050
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
23
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
2
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)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 LC-MS

1 of 6
View All
Accession ID
Authors
Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
Instrument
Bruker impact HD
Instrument Type
LC-ESI-QTOF
MS Level
MS2
Ionization Mode
NEGATIVE
Ionization
ESI
Collision Energy
57 eV
Column Name
Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
Retention Time
1086 sec
Precursor m/z
1027.505
Precursor Adduct
[M-H]-
Top 5 Peaks

983.522 999

984.525 541

985.528 162

986.531 25

941.509 23

Thumbnail
Thumbnail
License
CC BY-NC-SA
2 of 6
View All
Accession ID
Authors
Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
Instrument
Bruker impact HD
Instrument Type
LC-ESI-QTOF
MS Level
MS
Ionization Mode
NEGATIVE
Ionization
ESI
Column Name
Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
Retention Time
1086 sec
Top 5 Peaks

1027.513 999

1028.516 588

1029.518 216

1049.495 78

937.479 74

Thumbnail
Thumbnail
License
CC BY-NC-SA

6 Information Sources

CONTENTS