Dataset

3-Glc(1-2)Glc(1-2)Glc-28-Api(1-3)Xyl(1-4)[Api(1-3)]Rha(1-2)Ara Zanhic acid (NMR); LC-ESI-QTOF; MS2; CE:105 eV; [M-H]-

This MassBank record with Accession MSBNK-BS-BS001223 contains the MS2 mass spectrum of 3-Glc(1-2)Glc(1-2)Glc-28-Api(1-3)Xyl(1-4)[Api(1-3)]Rha(1-2)Ara Zanhic acid (NMR) with the InChIkey VNHLGJLOJBJFGV-OMOYKTNYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C74H118O42/c1-26-48(109-57-46(92)49(31(82)21-101-57)110-63-54(94)72(99,22-78)24-103-63)50(111-64-55(95)73(100,23-79)25-104-64)47(93)59(105-26)112-51-38(84)30(81)20-102-60(51)116-66(98)74-13-12-67(2,3)14-28(74)27-8-9-35-68(4)15-29(80)56(71(7,65(96)97)36(68)10-11-69(35,5)70(27,6)16-37(74)83)115-62-53(44(90)41(87)34(19-77)108-62)114-61-52(43(89)40(86)33(18-76)107-61)113-58-45(91)42(88)39(85)32(17-75)106-58/h8,26,28-64,75-95,99-100H,9-25H2,1-7H3,(H,96,97)/t26-,28-,29-,30-,31+,32+,33+,34+,35?,36?,37+,38-,39+,40+,41+,42-,43-,44-,45+,46+,47+,48-,49-,50-,51+,52+,53+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,68+,69+,70+,71-,72+,73+,74+/m0/s1
SMILES [C@H]1([C@@H]([C@@](C(=O)O)(C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@]([C@@H](C4)O)(CCC(C5)(C)C)C(O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O[C@@H]9OC[C@@]([C@H]9O)(CO)O)O)O[C@@H]%10OC[C@]([C@H]%10O)(O)CO)O)=O)[H])C)C)C)C)O[C@@H]%11O[C@@H]([C@H]([C@@H]([C@H]%11O[C@@H]%12O[C@@H]([C@H]([C@@H]([C@H]%12O[C@@H]%13O[C@@H]([C@H]([C@@H]([C@H]%13O)O)O)CO)O)O)CO)O)O)CO)O
InChI Key VNHLGJLOJBJFGV-OMOYKTNYSA-N
Molecular Formula C74H118O42
Exact Mass 1678.710 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS001223
Version
Author
Maintainer
Language
MetadataPublished 2017-12-01
Related Molecule
  • (2S,3R,4S,6aR,6bS,8R,8aR,12aS,14bR)-8a-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    134773658 pubchem
    The data in this table is sourced from UniChem at EBI.