Spectrum VF-NPL-QTOF000649 for (2R,3R,4S,5S,6R)-2-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-6-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol

Rating: (*)★(*)★(*)★(*)★(*)☆
  • 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
JLMGCBFIPZDHLZ-JKHMXVTDSA-N
C30H42O12
594.267626784
OC1=CC=C(C=C1)CCCCC(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)CCC4=CC=C(O)C=C4
InChI=1S/C30H42O12/c31-16-30(38)17-40-29(27(30)37)39-15-23-24(34)25(35)26(36)28(42-23)41-22(14-9-19-7-12-21(33)13-8-19)4-2-1-3-18-5-10-20(32)11-6-18/h5-8,10-13,22-29,31-38H,1-4,9,14-17H2/t22?,23-,24-,25+,26-,27+,28-,29+,30-/m1/s1

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
40 V
MX_C2_657
3.6833 minutes
2.777205799846866
0.7174016001808037
612.3013
[M+NH4]+
8.01367562017822 ppm
-0.004906784000013431 Da