Spectrum CCMSLIB00000847697 for NCGC00380486-01!7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-hydroxy-6-(4-hydroxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one

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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/C28H30O17/c29-6-13-16(32)20(36)22(38)27(42-13)45-26-21(37)17(33)14(7-30)43-28(26)44-25-19(35)15-11(5-12-24(18(15)34)40-8-39-12)41-23(25)9-1-3-10(31)4-2-9/h1-5,13-14,16-17,20-22,26-34,36-38H,6-8H2/t13-,14-,16-,17-,20+,21+,22-,26-,27+,28+/m1/s1
C28H30O17
638.1482995
O=C1C(OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(O)C3O)=C(OC4=CC=5OCOC5C(O)=C14)C=6C=CC(O)=CC6
AQHBWLVCMSRMAR-YSXRLTKPSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
638.148
1
positive
A8_RA8_01_2891.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
1.5279943222884735
0.3296836397918778
639.155
[M+H]+
1.9862161760995305 ppm
-0.0012695000000348955 Da