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Bersimoside I

PropertiesImage
MNX_IDMNXM119702 Image of MNXM119702
referencehmdb:HMDB0039330
formulaC60H98O28
global charge0
mol weight1267.416
InChIKeyOGJALRFDUFLIDX-UHFFFAOYSA-N
InChIInChI=1S/C60H98O28/c1-23-33(65)37(69)43(75)50(79-23)86-47-40(72)36(68)28(21-63)82-53(47)88-48-42(74)41(73)45(49(77)78)85-54(48)83-31-12-13-57(5)29(58(31,6)22-64)11-14-60(8)30(57)10-9-24-25-17-55(2,3)18-32(56(25,4)15-16-59(24,60)7)84-52-46(39(71)35(67)27(20-62)81-52)87-51-44(76)38(70)34(66)26(19-61)80-51/h9,23,25-48,50-54,61-76H,10-22H2,1-8H3,(H,77,78)
SMILESCC1OC(OC2C(OC3C(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CC(OC8OC(CO)C(O)C(O)C8OC8OC(CO)C(O)C(O)C8O)C7(C)CCC56C)C4(C)CO)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O
MNX internals
InChI (mnx)InChI=1/C60H98O28/c1-23-33(65)37(69)43(75)50(79-23)86-47-40(72)36(68)28(21-63)82-53(47)88-48-42(74)41(73)45(49(77)78)85-54(48)83-31-12-13-57(5)29(58(31,6)22-64)11-14-60(8)30(57)10-9-24-25-17-55(2,3)18-32(56(25,4)15-16-59(24,60)7)84-52-46(39(71)35(67)27(20-62)81-52)87-51-44(76)38(70)34(66)26(19-61)80-51/h9,23,25-48,50-54,61-76H,10-22H2,1-8H3,(H,77,78)/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?,50?,51?,52?,53?,54?,56?,57?,58?,59?,60? Image of MNXM119702
SMILES (mnx)[CH3:1][CH:23]1[CH:33]([OH:65])[CH:37]([OH:69])[CH:43]([OH:75])[CH:50]([O:86][CH:47]2[CH:40]([OH:72])[CH:36]([OH:68])[CH:28]([CH2:21][OH:63])[O:82][CH:53]2[O:88][CH:48]2[CH:42]([OH:74])[CH:41]([OH:73])[CH:45]([C:49](=[O:77])[OH:78])[O:85][CH:54]2[O:83][CH:31]2[CH2:12][CH2:13][C:57]3([CH3:5])[CH:29]([CH2:11][CH2:14][C:60]4([CH3:8])[CH:30]3[CH2:10][CH:9]=[C:24]3[CH:25]5[CH2:17][C:55]([CH3:2])([CH3:3])[CH2:18][CH:32]([O:84][CH:52]6[CH:46]([O:87][CH:51]7[CH:44]([OH:76])[CH:38]([OH:70])[CH:34]([OH:66])[CH:26]([CH2:19][OH:61])[O:80]7)[CH:39]([OH:71])[CH:35]([OH:67])[CH:27]([CH2:20][OH:62])[O:81]6)[C:56]5([CH3:4])[CH2:15][CH2:16][C:59]34[CH3:7])[C:58]2([CH3:6])[CH2:22][OH:64])[O:79]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:HMDB0039330
OGJALRFDUFLIDX-UHFFFAOYSA-N 		Bersimoside I
5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-6-[(9-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-(hydroxymethyl)-4,6a,6b,8a,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-dihydroxyoxane-2-carboxylate
5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-6-[(9-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-(hydroxymethyl)-4,6a,6b,8a,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-dihydroxyoxane-2-carboxylic acid
5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-6-[(9-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-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-dihydroxyoxane-2-carboxylic acid

hmdb:HMDB39330 		secondary/obsolete/fantasy identifier