Spectrum CCMSLIB00000853035 for NCGC00385477-01_C23H26O12_(1S,4aS,7aS)-6-Hydroxy-1-{[2-O-(4-hydroxybenzoyl)-beta-D-glucopyranosyl]oxy}-7-methylene-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

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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/C23H26O12/c1-9-14(26)6-12-13(20(29)30)8-32-22(16(9)12)35-23-19(18(28)17(27)15(7-24)33-23)34-21(31)10-2-4-11(25)5-3-10/h2-5,8,12,14-19,22-28H,1,6-7H2,(H,29,30)/t12-,14?,15-,16-,17-,18+,19-,22+,23+/m1/s1
C23H26O12
494.14242627199997
O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2OC(=O)C3=CC=C(O)C=C3)C4C(=C)C(O)CC14
KBTSKABIWIUJAS-GLVOFWRWSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
494.142
1
positive
E10_RE10_01_8133.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
2.5013019441812814
0.523380897728752
517.132
[M+Na]+
0.3795394600203502 ppm
-1.9627200003924372E-4 Da