Spectrum VF-NPL-QTOF006265 for [4,5-dihydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] hexanoate

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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
PBKUOHTZGOWWBK-UHFFFAOYSA-N
C21H36O6
384.25118887199994
O=C(OC1C=C(CO)C(O)(CO)C2(C)C(O)CCC(C)(C)C12)CCCCC
InChI=1S/C21H36O6/c1-5-6-7-8-17(25)27-15-11-14(12-22)21(26,13-23)20(4)16(24)9-10-19(2,3)18(15)20/h11,15-16,18,22-24,26H,5-10,12-13H2,1-4H3

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
negative
20 V
MX_C2_600
5.31 minutes
1.042851683232611
0.376129237945599
383.2436
[M-H]-
0.8163789295845375 ppm
-3.1287199993812465E-4 Da