Spectrum CCMSLIB00000846284 for NCGC00180022-02!6-[[(3S,4S,6aR,8aR,9S,10R,12aS,14bR)-9-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

Rating: (*)★(*)★(*)★(*)★(*)☆

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
n/a
n/a
InChI=1S/C53H86O24/c1-48(2)16-22-21-8-9-27-50(4)12-11-28(73-47-40(34(63)33(62)39(75-47)43(68)69)76-46-36(65)32(61)30(59)25(18-55)72-46)51(5,20-56)26(50)10-13-53(27,7)52(21,6)15-14-49(22,3)42(41(48)67)77-44-37(66)38(23(57)19-70-44)74-45-35(64)31(60)29(58)24(17-54)71-45/h8,22-42,44-47,54-67H,9-20H2,1-7H3,(H,68,69)/t22-,23?,24?,25?,26?,27?,28-,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41-,42+,44?,45?,46?,47?,49+,50-,51+,52?,53+/m0/s1
C53H86O24
1106.550903632
O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)C(O)C(OC7OCC(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C6(C)CCC54C)C2(C)CO)C(OC9OC(CO)C(O)C(O)C9O)C(O)C1O
QSWYVJWAKZGGIL-BQHOWTECSA-N

Mass Spectral Metadata

NameValue
mwang87, Jadhav/Dorrestein, lfnothias
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
1106.55
1
negative
E5_RE5_01_3175.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE
1105.54
2.982303268234043
0.8605108271016404
[M-H]-
3.281321345190154 ppm
-0.0036276319999615225 Da