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Foetidissimoside B

PropertiesImage
MNX_IDMNXM125737 Image of MNXM125737
referencehmdb:HMDB0036252
formulaC63H100O31
global charge0
mol weight1353.462
InChIKeyFYEQTPKVWSYEIB-UHFFFAOYSA-N
InChIInChI=1S/C63H100O31/c1-23-45(89-51-40(75)34(69)26(65)20-83-51)47(91-52-43(78)46(28(67)22-84-52)90-53-41(76)37(72)36(71)29(19-64)87-53)44(79)55(86-23)93-49-35(70)27(66)21-85-56(49)94-57(82)63-16-15-58(2,3)17-25(63)24-9-10-31-60(6)13-12-33(88-54-42(77)38(73)39(74)48(92-54)50(80)81)59(4,5)30(60)11-14-61(31,7)62(24,8)18-32(63)68/h9,23,25-49,51-56,64-79H,10-22H2,1-8H3,(H,80,81)
SMILESCC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(=O)O)C(O)C(O)C7O)C(C)(C)C6CCC5(C)C3(C)CC4O)OCC(O)C2O)C(O)C(OC2OCC(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C1OC1OCC(O)C(O)C1O
MNX internals
InChI (mnx)InChI=1/C63H100O31/c1-23-45(89-51-40(75)34(69)26(65)20-83-51)47(91-52-43(78)46(28(67)22-84-52)90-53-41(76)37(72)36(71)29(19-64)87-53)44(79)55(86-23)93-49-35(70)27(66)21-85-56(49)94-57(82)63-16-15-58(2,3)17-25(63)24-9-10-31-60(6)13-12-33(88-54-42(77)38(73)39(74)48(92-54)50(80)81)59(4,5)30(60)11-14-61(31,7)62(24,8)18-32(63)68/h9,23,25-49,51-56,64-79H,10-22H2,1-8H3,(H,80,81)/t23?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,51?,52?,53?,54?,55?,56?,60?,61?,62?,63? Image of MNXM125737
SMILES (mnx)[CH3:1][CH:23]1[CH:45]([O:89][CH:51]2[CH:40]([OH:75])[CH:34]([OH:69])[CH:26]([OH:65])[CH2:20][O:83]2)[CH:47]([O:91][CH:52]2[CH:43]([OH:78])[CH:46]([O:90][CH:53]3[CH:41]([OH:76])[CH:37]([OH:72])[CH:36]([OH:71])[CH:29]([CH2:19][OH:64])[O:87]3)[CH:28]([OH:67])[CH2:22][O:84]2)[CH:44]([OH:79])[CH:55]([O:93][CH:49]2[CH:35]([OH:70])[CH:27]([OH:66])[CH2:21][O:85][CH:56]2[O:94][C:57]([C:63]23[CH2:16][CH2:15][C:58]([CH3:2])([CH3:3])[CH2:17][CH:25]2[C:24]2=[CH:9][CH2:10][CH:31]4[C:60]5([CH3:6])[CH2:13][CH2:12][CH:33]([O:88][CH:54]6[CH:42]([OH:77])[CH:38]([OH:73])[CH:39]([OH:74])[CH:48]([C:50](=[O:80])[OH:81])[O:92]6)[C:59]([CH3:4])([CH3:5])[CH:30]5[CH2:11][CH2:14][C:61]4([CH3:7])[C:62]2([CH3:8])[CH2:18][CH:32]3[OH:68])=[O:82])[O:86]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription
hmdb:HMDB0036252
FYEQTPKVWSYEIB-UHFFFAOYSA-N 		Foetidissimoside B
3-O-beta-D-Glucuronopyranosyl-echinocystic acid 28-O-beta-D-glucopyranosyl-(1-->3)-beta-D-xylopyranosyl(1-->3)-(beta- D-xylopyranosyl (1-->4))-alpha-L-rhamnopyranosyl-(1-->2)-alpha-L-arabinopyranoside
6-{[8a-({[3-({4-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3-hydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate
6-{[8a-({[3-({4-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3-hydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
6-{[8a-({[3-({4-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3-hydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Foetidissimoside b

hmdb:HMDB36252 		secondary/obsolete/fantasy identifier