Spectrum PM014803 for 10-Deacetylbaccatin III

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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
544.23
InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1
YWLXLRUDGLRYDR-ZHPRIASZSA-N
C29H36O10
544.230847352
O=C(OC1C2C3(OC(=O)C)COC3CC(O)C2(C(=O)C(O)C4=C(C)C(O)CC1(O)C4(C)C)C)C=5C=CC=CC5

Mass Spectral Metadata

NameValue
PM014803
Ge GB, et al.
Copyright(C) 2012 Plant Science Center, RIKEN
H2O/CH3CN
in source CID
SQ detector
40V
ESI
negative
Taxus yunnanensis
[M-H]-
MS2
1.6094379124341005
1.0000000000000002
544