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Congmunoside XV

PropertiesImage
MNX_IDMNXM123923 Image of MNXM123923
referencehmdb:HMDB0039881
formulaC54H88O24
global charge0
mol weight1121.274
InChIKeyOTHFLJIHGAFUCO-UHFFFAOYSA-N
InChIInChI=1S/C54H88O24/c1-49(2)14-15-54(48(69)70)23(16-49)22-8-9-29-51(5)12-11-31(50(3,4)28(51)10-13-52(29,6)53(22,7)17-30(54)59)75-47-43(78-45-39(67)37(65)33(61)25(19-56)72-45)42(35(63)27(21-58)74-47)77-46-40(68)41(34(62)26(20-57)73-46)76-44-38(66)36(64)32(60)24(18-55)71-44/h8,23-47,55-68H,9-21H2,1-7H3,(H,69,70)
SMILESCC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1
MNX internals
InChI (mnx)InChI=1/C54H88O24/c1-49(2)14-15-54(48(69)70)23(16-49)22-8-9-29-51(5)12-11-31(50(3,4)28(51)10-13-52(29,6)53(22,7)17-30(54)59)75-47-43(78-45-39(67)37(65)33(61)25(19-56)72-45)42(35(63)27(21-58)74-47)77-46-40(68)41(34(62)26(20-57)73-46)76-44-38(66)36(64)32(60)24(18-55)71-44/h8,23-47,55-68H,9-21H2,1-7H3,(H,69,70)/t23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,51?,52?,53?,54? Image of MNXM123923
SMILES (mnx)[CH3:1][C:49]1([CH3:2])[CH2:14][CH2:15][C:54]2([C:48](=[O:69])[OH:70])[CH:23]([CH2:16]1)[C:22]1=[CH:8][CH2:9][CH:29]3[C:51]4([CH3:5])[CH2:12][CH2:11][CH:31]([O:75][CH:47]5[CH:43]([O:78][CH:45]6[CH:39]([OH:67])[CH:37]([OH:65])[CH:33]([OH:61])[CH:25]([CH2:19][OH:56])[O:72]6)[CH:42]([O:77][CH:46]6[CH:40]([OH:68])[CH:41]([O:76][CH:44]7[CH:38]([OH:66])[CH:36]([OH:64])[CH:32]([OH:60])[CH:24]([CH2:18][OH:55])[O:71]7)[CH:34]([OH:62])[CH:26]([CH2:20][OH:57])[O:73]6)[CH:35]([OH:63])[CH:27]([CH2:21][OH:58])[O:74]5)[C:50]([CH3:3])([CH3:4])[CH:28]4[CH2:10][CH2:13][C:52]3([CH3:6])[C:53]1([CH3:7])[CH2:17][CH:30]2[OH:59]
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:HMDB0039881
OTHFLJIHGAFUCO-UHFFFAOYSA-N 		Congmunoside XV
10-[(4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
10-[(4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
10-[(4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

hmdb:HMDB39881 		secondary/obsolete/fantasy identifier