Spectrum CCMSLIB00000855210 for NCGC00385023-01_C36H58O9_(1S,7S,9beta,23E)-9-Formyl-1,25-dihydroxy-10,14-dimethyl-4,9-cyclo-9,10-secocholesta-5,23-dien-7-yl beta-D-glucopyranoside

Rating: (*)★(*)★(*)★(*)★(*)☆

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/C36H58O9/c1-20(9-8-13-32(2,3)43)21-12-14-35(7)30-24(44-31-29(42)28(41)27(40)25(18-37)45-31)17-23-22(10-11-26(39)33(23,4)5)36(30,19-38)16-15-34(21,35)6/h8,13,17,19-22,24-31,37,39-43H,9-12,14-16,18H2,1-7H3/b13-8+/t20-,21-,22?,24+,25-,26+,27-,28+,29-,30+,31-,34-,35+,36-/m1/s1
C36H58O9
634.408083436
O=CC12CCC3(C)C(CCC3(C)C2C(OC4OC(CO)C(O)C(O)C4O)C=C5C1CCC(O)C5(C)C)C(C)CC=CC(O)(C)C
BOHOBTRHAFBJOW-GXLHQHSHSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
634.408
1
positive
E7_GE7_01_8081.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
5.161566775901154
0.7863620329602466
652.442
[M+NH4]+
7.147663700355107 ppm
-0.004663435999987087 Da