Spectrum PM006416 for Salvianolic acid I

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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
538.11
InChI=1S/C27H22O12/c28-17-5-1-15(10-19(17)30)12-23(26(34)35)38-22-7-3-14(9-21(22)32)4-8-25(33)39-24(27(36)37)13-16-2-6-18(29)20(31)11-16/h1-12,24,28-32H,13H2,(H,34,35)(H,36,37)/b8-4+,23-12-
MZSGWZGPESCJAN-JKXXRSRDSA-N
C27H22O12
538.111126144
O=C(O)C(OC1=CC=C(C=CC(=O)OC(C(=O)O)CC2=CC=C(O)C(O)=C2)C=C1O)=CC3=CC=C(O)C(O)=C3

Mass Spectral Metadata

NameValue
PM006416
Liu AH, et al.
Copyright(C) 2012 Plant Science Center, RIKEN
H2O/CH3CN/CH3COOH
QIT
LCQ
ESI
negative
Salvia miltiorrhiza
[M-H]-
MS2
0.0
NaN
537
[M-H]-
193.38946741139827 ppm
-0.10385014399992087 Da