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Cauloside C (3-Glu(1-2)Ara Hederagenin) (NMR)

URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS003699

Dataset description:

This MassBank record with Accession MSBNK-BS-BS003699 contains the MS2 mass spectrum of Cauloside C (3-Glu(1-2)Ara Hederagenin) (NMR) with the InChIkey RROGHRHLBLVQSG-UUWFFIQNSA-N.

Source: Cauloside C (3-Glu(1-2)Ara Hederagenin) (NMR)

Chemical Info

molecular Image

InChI	InChI=1S/C41H66O13/c1-36(2)13-15-41(35(49)50)16-14-39(5)21(22(41)17-36)7-8-26-37(3)11-10-27(38(4,20-43)25(37)9-12-40(26,39)6)53-34-32(28(45)23(44)19-51-34)54-33-31(48)30(47)29(46)24(18-42)52-33/h7,22-34,42-48H,8-20H2,1-6H3,(H,49,50)/t22-,23-,24+,25+,26+,27-,28-,29+,30-,31+,32+,33-,34-,37-,38-,39+,40+,41-/m0/s1
SMILES	C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
InChI Key	RROGHRHLBLVQSG-UUWFFIQNSA-N
Molecular Formula	C41H66O13
Exact Mass	766.450 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	57050443-6d09-4a74-8fc8-3fd2b1a3f009
Package id	msbnk-bs-bs003699
Resource type	HTML
State	active