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Pithecelloside

PropertiesImage
MNX_IDMNXM129772 Image of MNXM129772
referencehmdb:HMDB0035356
formulaC56H88O20
global charge0
mol weight1081.3
InChIKeyYUSORMABKYDIFX-UVHMKAGCSA-N
InChIInChI=1S/C56H88O20/c1-11-52(7,69)18-12-13-27(2)45(66)74-37-23-56(49(67)68)29(21-50(37,3)4)28-14-15-34-53(8)19-17-36(51(5,6)33(53)16-20-54(34,9)55(28,10)22-35(56)59)75-47-43(65)41(63)40(62)32(73-47)26-72-48-44(39(61)31(58)25-71-48)76-46-42(64)38(60)30(57)24-70-46/h11,13-14,29-44,46-48,57-65,69H,1,12,15-26H2,2-10H3,(H,67,68)/b27-13+
SMILESC=CC(C)(O)CC/C=C(\C)C(=O)OC1CC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7OC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2CC1(C)C
MNX internals
InChI (mnx)InChI=1/C56H88O20/c1-11-52(7,69)18-12-13-27(2)45(66)74-37-23-56(49(67)68)29(21-50(37,3)4)28-14-15-34-53(8)19-17-36(51(5,6)33(53)16-20-54(34,9)55(28,10)22-35(56)59)75-47-43(65)41(63)40(62)32(73-47)26-72-48-44(39(61)31(58)25-71-48)76-46-42(64)38(60)30(57)24-70-46/h11,13-14,29-44,46-48,57-65,69H,1,12,15-26H2,2-10H3,(H,67,68)/b27-13+/t29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,46?,47?,48?,52?,53?,54?,55?,56? Image of MNXM129772
SMILES (mnx)[CH2:1]=[CH:11][C:52]([CH3:7])([CH2:18][CH2:12]/[CH:13]=[C:27](\[CH3:2])[C:45](=[O:66])[O:74][CH:37]1[CH2:23][C:56]2([C:49](=[O:67])[OH:68])[CH:29]([CH2:21][C:50]1([CH3:3])[CH3:4])[C:28]1=[CH:14][CH2:15][CH:34]3[C:53]4([CH3:8])[CH2:19][CH2:17][CH:36]([O:75][CH:47]5[CH:43]([OH:65])[CH:41]([OH:63])[CH:40]([OH:62])[CH:32]([CH2:26][O:72][CH:48]6[CH:44]([O:76][CH:46]7[CH:42]([OH:64])[CH:38]([OH:60])[CH:30]([OH:57])[CH2:24][O:70]7)[CH:39]([OH:61])[CH:31]([OH:58])[CH2:25][O:71]6)[O:73]5)[C:51]([CH3:5])([CH3:6])[CH:33]4[CH2:16][CH2:20][C:54]3([CH3:9])[C:55]1([CH3:10])[CH2:22][CH:35]2[OH:59])[OH:69]
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:HMDB0035356
YUSORMABKYDIFX-UVHMKAGCSA-N 		Pithecelloside
10-({6-[({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5-hydroxy-3-{[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy}-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-({6-[({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5-hydroxy-3-{[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy}-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-({6-[({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5-hydroxy-3-{[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy}-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:HMDB35356 		secondary/obsolete/fantasy identifier