Spectrum VF-NPL-LTQ006831 for GAMBOGIC ACID

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  • Originally submitted to the Vaniya/Fiehn Natural Products Library

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
InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13-/t23-,27+,36-,37+,38-/m1/s1
C38H44O8
628.303618368
O=C(O)C(=CCC12OC(C)(C)C3CC(C=C4C(=O)C5=C(O)C=6C=CC(OC6C(=C5OC431)CC=C(C)C)(C)CCC=C(C)C)C2=O)C
GEZHEQNLKAOMCA-RRZNCOCZSA-N

Mass Spectral Metadata

NameValue
35
NP_C2_583_p8_F06_NEG_iTree_10.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.0
NaN
627.3083208869485
M-H
19.0951061061085 ppm
0.01197851894858104 Da