Spectrum PM011003 for Hyperforin

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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
536.39
InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,38H,12,16-17,19-21H2,1-11H3/t27-,33+,34-,35-/m0/s1
IWBJJCOKGLUQIZ-KPKSYUIQSA-N
C35H52O4
536.386560144
O=C1C(=C(O)C2(C(=O)C(C)C)C(=O)C1(CC=C(C)C)CC(CC=C(C)C)C2(C)CCC=C(C)C)CC=C(C)C

Mass Spectral Metadata

NameValue
PM011003
Piovan A, et al.
Copyright(C) 2012 Plant Science Center, RIKEN
direct infusion
QIT
LCQ
ESI
negative
Hypericum elodes
[M-H]-
MS2
2.5649493574615376
1.0000000000000004
535
[M-H]-
708.9423252335314 ppm
-0.37928414399993926 Da