Spectrum CCMSLIB00000851393 for NCGC00347683-02_C42H66O16_6-O-beta-D-Glucopyranosyl-1-O-[(3beta,5xi,9xi)-3,19,24-trihydroxy-24,28-dioxours-12-en-28-yl]-beta-D-glucopyranose

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
n/a
n/a
InChI=1S/C42H66O16/c1-19-9-14-42(36(53)58-34-31(50)29(48)27(46)22(57-34)18-55-33-30(49)28(47)26(45)21(17-43)56-33)16-15-38(3)20(32(42)41(19,6)54)7-8-23-37(2)12-11-25(44)40(5,35(51)52)24(37)10-13-39(23,38)4/h7,19,21-34,43-50,54H,8-18H2,1-6H3,(H,51,52)/t19-,21-,22-,23?,24?,25+,26-,27-,28+,29+,30-,31-,32-,33-,34+,37-,38-,39-,40-,41-,42+/m1/s1
C42H66O16
826.435086032
O=C(O)C1(C)C(O)CCC2(C)C3CC=C4C5C(O)(C)C(C)CCC5(C(=O)OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)CCC4(C)C3(C)CCC12
LCQFYEBJTAIMPC-PVSIORMYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
826.435
1
negative
A10_GA10_01_8207.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE
mwang87, Jadhav/Dorrestein, lfnothias
2.1307267723957852
0.3999204757943645
825.428
[M-H]-
0.23014484617202544 ppm
1.899680000860826E-4 Da