Spectrum PM000831 for Taxinine B

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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
664.29
InChI=1S/C37H44O11/c1-19-27(42)17-26-33(45-22(4)39)32-20(2)28(48-30(43)16-15-25-13-11-10-12-14-25)18-29(44-21(3)38)37(32,9)35(47-24(6)41)34(46-23(5)40)31(19)36(26,7)8/h10-16,26,28-29,32-35H,2,17-18H2,1,3-9H3/b16-15+/t26-,28-,29-,32-,33+,34+,35-,37+/m0/s1
SLJNSLIEGINNEE-UWUOQQJISA-N
C37H44O11
664.288362228
O=C(OC1C(=C)C2C(OC(=O)C)C3CC(=O)C(=C(C(OC(=O)C)C(OC(=O)C)C2(C)C(OC(=O)C)C1)C3(C)C)C)C=CC=4C=CC=CC4

Mass Spectral Metadata

NameValue
PM000831
Madhusudanan KP, Chattopadhyay SK, Tripathi V, Sashidhara KV, & Kumar S
Copyright(C) 2012 Plant Science Center, RIKEN
MeOH 2mM CH3COONH4
QqQ
Quattro II
25V
ESI
positive
Taxus wallichiana
[M+H]+
MS2
2.1848958062598496
0.9111723230973519
665
[M+H]+
445.61237293230516 ppm
-0.29633222799998293 Da