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Pectenotoxin 2 secoacid

PropertiesImage
MNX_IDMNXM129097 Image of MNXM129097
referencechebi:186086
formulaC47H72O15
global charge0
mol weight877.078
InChIKeyDGIMWLBARADZNP-UGXWGHHOSA-N
InChIInChI=1S/C47H72O15/c1-26(10-11-33-30(48)22-37(56-33)47(54)39(50)28(3)14-20-55-47)21-27(2)23-42(5)16-13-36(60-42)46-19-18-43(6,62-46)25-35(59-46)38-31(49)24-44(7,61-38)40(51)34-12-17-45(58-34)15-8-9-32(57-45)29(4)41(52)53/h10-11,21,27-30,32-40,48,50-51,54H,8-9,12-20,22-25H2,1-7H3,(H,52,53)/b11-10+,26-21+
SMILESCC(/C=C/C1OC(C2(O)OCCC(C)C2O)CC1O)=C\C(C)CC1(C)CCC(C23CCC(C)(CC(C4OC(C)(C(O)C5CCC6(CCCC(C(C)C(=O)O)O6)O5)CC4=O)O2)O3)O1
MNX internals
InChI (mnx)InChI=1/C47H72O15/c1-26(10-11-33-30(48)22-37(56-33)47(54)39(50)28(3)14-20-55-47)21-27(2)23-42(5)16-13-36(60-42)46-19-18-43(6,62-46)25-35(59-46)38-31(49)24-44(7,61-38)40(51)34-12-17-45(58-34)15-8-9-32(57-45)29(4)41(52)53/h10-11,21,27-30,32-40,48,50-51,54H,8-9,12-20,22-25H2,1-7H3,(H,52,53)/b11-10+,26-21+/t27?,28?,29?,30?,32?,33?,34?,35?,36?,37?,38?,39?,40?,42?,43?,44?,45?,46?,47? Image of MNXM129097
SMILES (mnx)[CH3:1][C:26](/[CH:10]=[CH:11]/[CH:33]1[CH:30]([OH:48])[CH2:22][CH:37]([C:47]2([OH:54])[CH:39]([OH:50])[CH:28]([CH3:3])[CH2:14][CH2:20][O:55]2)[O:56]1)=[CH:21]\[CH:27]([CH3:2])[CH2:23][C:42]1([CH3:5])[CH2:16][CH2:13][CH:36]([C:46]23[CH2:19][CH2:18][C:43]([CH3:6])([CH2:25][CH:35]([CH:38]4[C:31](=[O:49])[CH2:24][C:44]([CH3:7])([CH:40]([CH:34]5[CH2:12][CH2:17][C:45]6([CH2:15][CH2:8][CH2:9][CH:32]([CH:29]([CH3:4])[C:41](=[O:52])[OH:53])[O:57]6)[O:58]5)[OH:51])[O:61]4)[O:59]2)[O:62]3)[O:60]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

CHEBI:186086
chebi:186086
DGIMWLBARADZNP-UGXWGHHOSA-N 		Pectenotoxin 2 secoacid
2-[2-[[5-[1-[5-[(3E,5E)-6-[5-(2,3-dihydroxy-4-methyloxan-2-yl)-3-hydroxyoxolan-2-yl]-2,4-dimethylhexa-3,5-dienyl]-5-methyloxolan-2-yl]-5-methyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]-2-methyl-4-oxooxolan-2-yl]-hydroxymethyl]-1,10-dioxaspiro[4.5]decan-9-yl]propanoic acid
hmdb:HMDB0040133
DGIMWLBARADZNP-UGXWGHHOSA-N 		Pectenotoxin 2 secoacid
2-(2-{[5-(1-{5-[(3E,5E)-6-[5-(2,3-dihydroxy-4-methyloxan-2-yl)-3-hydroxyoxolan-2-yl]-2,4-dimethylhexa-3,5-dien-1-yl]-5-methyloxolan-2-yl}-5-methyl-2,8-dioxabicyclo[3.2.1]octan-3-yl)-2-methyl-4-oxooxolan-2-yl](hydroxy)methyl}-1,6-dioxaspiro[4.5]decan-7-yl)propanoate
2-(2-{[5-(1-{5-[(3E,5E)-6-[5-(2,3-dihydroxy-4-methyloxan-2-yl)-3-hydroxyoxolan-2-yl]-2,4-dimethylhexa-3,5-dien-1-yl]-5-methyloxolan-2-yl}-5-methyl-2,8-dioxabicyclo[3.2.1]octan-3-yl)-2-methyl-4-oxooxolan-2-yl](hydroxy)methyl}-1,6-dioxaspiro[4.5]decan-7-yl)propanoic acid

hmdb:HMDB40133 		secondary/obsolete/fantasy identifier