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3-Glucuronyl-22-DDMP Soyasapogenol B (NMR)

URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS001114

Dataset description:

This MassBank record with Accession MSBNK-BS-BS001114 contains the MS mass spectrum of 3-Glucuronyl-22-DDMP Soyasapogenol B (NMR) with the InChIkey JNXGVLRHSYOTKM-AIGSDHBOSA-N.

Source: 3-Glucuronyl-22-DDMP Soyasapogenol B (NMR)

Chemical Info

molecular Image

InChI	InChI=1S/C42H64O12/c1-21-30(45)24(44)17-29(51-21)52-28-19-37(2,3)18-23-22-9-10-26-39(5)13-12-27(53-36-33(48)31(46)32(47)34(54-36)35(49)50)40(6,20-43)25(39)11-14-42(26,8)41(22,7)16-15-38(23,28)4/h9,23,25-29,31-34,36,43,45-48H,10-20H2,1-8H3,(H,49,50)/t23-,25?,26?,27-,28+,29+,31-,32-,33+,34-,36+,38+,39-,40+,41+,42+/m0/s1
SMILES	C1[C@@H]([C@@](C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)([C@@H](CC(C5)(C)C)O[C@H]6OC(=C(C(C6)=O)O)C)C)[H])C)C)C)(CO)C)O[C@@H]7O[C@@H]([C@H]([C@@H]([C@H]7O)O)O)C(O)=O
InChI Key	JNXGVLRHSYOTKM-AIGSDHBOSA-N
Molecular Formula	C42H64O12
Exact Mass	760.440 g/mol

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Additional Information

Field	Value
Data last updated	January 11, 2024
Metadata last updated	January 11, 2024
Created	January 11, 2024
Format	HTML
License	Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
Id	dd893881-222d-4e01-a1c5-13b3deee4e29
Package id	msbnk-bs-bs001114
Resource type	HTML
State	active