Spectrum VF-NPL-QEHF013458 for 3Beta-Acetoxydeoxodihydrogedunin

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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/C30H40O8/c1-16(31)35-21-9-11-27(5)19-8-12-28(6)23(18-10-13-34-15-18)37-25(33)24-30(28,38-24)29(19,7)22(36-17(2)32)14-20(27)26(21,3)4/h10,13,15,19-24H,8-9,11-12,14H2,1-7H3/t19?,20?,21-,22+,23-,24+,27+,28-,29-,30+/m0/s1
C30H40O8
528.27231824
O=C(OC1CCC2(C)C3CCC4(C)C(OC(=O)C5OC54C3(C)C(OC(=O)C)CC2C1(C)C)C6=COC=C6)C
LCTHKUJMKQOYDY-ZYIGBFDLSA-N

Mass Spectral Metadata

NameValue
65HCD
NP_C3_112_p2_C10_POS_QEHF_10.raw
18
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.076281012085628
0.681203946847093
546.30615234375
[M+NH4]+
8.687246573497118 ppm
-0.004745896250028636 Da