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Lablaboside F

PropertiesImage
MNX_IDMNXM127187 Image of MNXM127187
referencehmdb:HMDB0031961
formulaC66H106O31
global charge0
mol weight1395.543
InChIKeyNRWHQLLFSRFPCQ-UHFFFAOYSA-N
InChIInChI=1S/C66H106O31/c1-24-34(69)38(73)45(80)54(86-24)92-48-26(3)88-56(47(82)44(48)79)95-51-41(76)37(72)30(23-68)90-58(51)97-60(85)66-19-17-61(4,5)21-28(66)27-11-12-32-63(8)15-14-33(62(6,7)31(63)13-16-65(32,10)64(27,9)18-20-66)91-59-52(43(78)42(77)49(93-59)53(83)84)96-57-50(40(75)36(71)29(22-67)89-57)94-55-46(81)39(74)35(70)25(2)87-55/h11,24-26,28-52,54-59,67-82H,12-23H2,1-10H3,(H,83,84)
SMILESCC1OC(OC2C(C)OC(OC3C(OC(=O)C45CCC(C)(C)CC4C4=CCC6C7(C)CCC(OC8OC(C(=O)O)C(O)C(O)C8OC8OC(CO)C(O)C(O)C8OC8OC(C)C(O)C(O)C8O)C(C)(C)C7CCC6(C)C4(C)CC5)OC(CO)C(O)C3O)C(O)C2O)C(O)C(O)C1O
MNX internals
InChI (mnx)InChI=1/C66H106O31/c1-24-34(69)38(73)45(80)54(86-24)92-48-26(3)88-56(47(82)44(48)79)95-51-41(76)37(72)30(23-68)90-58(51)97-60(85)66-19-17-61(4,5)21-28(66)27-11-12-32-63(8)15-14-33(62(6,7)31(63)13-16-65(32,10)64(27,9)18-20-66)91-59-52(43(78)42(77)49(93-59)53(83)84)96-57-50(40(75)36(71)29(22-67)89-57)94-55-46(81)39(74)35(70)25(2)87-55/h11,24-26,28-52,54-59,67-82H,12-23H2,1-10H3,(H,83,84)/t24?,25?,26?,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?,54?,55?,56?,57?,58?,59?,63?,64?,65?,66? Image of MNXM127187
SMILES (mnx)[CH3:1][CH:24]1[CH:34]([OH:69])[CH:38]([OH:73])[CH:45]([OH:80])[CH:54]([O:92][CH:48]2[CH:26]([CH3:3])[O:88][CH:56]([O:95][CH:51]3[CH:41]([OH:76])[CH:37]([OH:72])[CH:30]([CH2:23][OH:68])[O:90][CH:58]3[O:97][C:60]([C:66]34[CH2:19][CH2:17][C:61]([CH3:4])([CH3:5])[CH2:21][CH:28]3[C:27]3=[CH:11][CH2:12][CH:32]5[C:63]6([CH3:8])[CH2:15][CH2:14][CH:33]([O:91][CH:59]7[CH:52]([O:96][CH:57]8[CH:50]([O:94][CH:55]9[CH:46]([OH:81])[CH:39]([OH:74])[CH:35]([OH:70])[CH:25]([CH3:2])[O:87]9)[CH:40]([OH:75])[CH:36]([OH:71])[CH:29]([CH2:22][OH:67])[O:89]8)[CH:43]([OH:78])[CH:42]([OH:77])[CH:49]([C:53](=[O:83])[OH:84])[O:93]7)[C:62]([CH3:6])([CH3:7])[CH:31]6[CH2:13][CH2:16][C:65]5([CH3:10])[C:64]3([CH3:9])[CH2:18][CH2:20]4)=[O:85])[CH:47]([OH:82])[CH:44]2[OH:79])[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:HMDB0031961
NRWHQLLFSRFPCQ-UHFFFAOYSA-N 		Lablaboside F
6-{[8a-({[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-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}-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylate
6-{[8a-({[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-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}-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid
6-{[8a-({[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-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}-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid

hmdb:HMDB31961 		secondary/obsolete/fantasy identifier