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35S-Methylokadaic acid 7-hexadecanoate

PropertiesImage
MNX_IDMNXM117631 Image of MNXM117631
referencechebi:165392
formulaC61H100O14
global charge0
mol weight1057.457
InChIKeyKZFKUHIFDVFMKF-OCEACIFDSA-N
InChIInChI=1S/C61H100O14/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-24-52(63)70-51-28-27-47(39-58(8,67)57(65)66)72-61(51)38-40(2)36-50(73-61)41(3)25-26-46-30-32-59(71-46)33-31-49-56(74-59)53(64)45(7)55(69-49)48(62)37-43(5)54-42(4)29-34-60(75-54)44(6)23-22-35-68-60/h25-26,38,41-44,46-51,53-56,62,64,67H,7,9-24,27-37,39H2,1-6,8H3,(H,65,66)/b26-25+
SMILESC=C1C(O)C2OC3(CCC(/C=C/C(C)C4CC(C)=CC5(OC(CC(C)(O)C(=O)O)CCC5OC(=O)CCCCCCCCCCCCCCC)O4)O3)CCC2OC1C(O)CC(C)C1OC2(CCC1C)OCCCC2C
MNX internals
InChI (mnx)InChI=1/C61H100O14/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-24-52(63)70-51-28-27-47(39-58(8,67)57(65)66)72-61(51)38-40(2)36-50(73-61)41(3)25-26-46-30-32-59(71-46)33-31-49-56(74-59)53(64)45(7)55(69-49)48(62)37-43(5)54-42(4)29-34-60(75-54)44(6)23-22-35-68-60/h25-26,38,41-44,46-51,53-56,62,64,67H,7,9-24,27-37,39H2,1-6,8H3,(H,65,66)/b26-25+/t41?,42?,43?,44?,46?,47?,48?,49?,50?,51?,53?,54?,55?,56?,58?,59?,60?,61? Image of MNXM117631
SMILES (mnx)[CH3:1][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:24][C:52](=[O:63])[O:70][CH:51]1[CH2:28][CH2:27][CH:47]([CH2:39][C:58]([CH3:8])([C:57](=[O:65])[OH:66])[OH:67])[O:72][C:61]12[CH:38]=[C:40]([CH3:2])[CH2:36][CH:50]([CH:41]([CH3:3])/[CH:25]=[CH:26]/[CH:46]1[CH2:30][CH2:32][C:59]3([CH2:33][CH2:31][CH:49]4[CH:56]([CH:53]([OH:64])[C:45](=[CH2:7])[CH:55]([CH:48]([CH2:37][CH:43]([CH3:5])[CH:54]5[CH:42]([CH3:4])[CH2:29][CH2:34][C:60]6([CH:44]([CH3:6])[CH2:23][CH2:22][CH2:35][O:68]6)[O:75]5)[OH:62])[O:69]4)[O:74]3)[O:71]1)[O:73]2
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:165392
chebi:165392
KZFKUHIFDVFMKF-OCEACIFDSA-N 		35S-Methylokadaic acid 7-hexadecanoate
3-[2-[(E)-4-[2-[3-(3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl)-1-hydroxybutyl]-4-hydroxy-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-11-hexadecanoyloxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methylpropanoic acid
hmdb:HMDB0030443
KZFKUHIFDVFMKF-OCEACIFDSA-N 		35S-Methylokadaic acid 7-hexadecanoate
3-{8-[(3E)-4-[6'-(3-{3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl}-1-hydroxybutyl)-8'-hydroxy-7'-methylidene-hexahydro-3'H-spiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl]-5-(hexadecanoyloxy)-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl}-2-hydroxy-2-methylpropanoate
3-{8-[(3E)-4-[6'-(3-{3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl}-1-hydroxybutyl)-8'-hydroxy-7'-methylidene-hexahydro-3'H-spiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl]-5-(hexadecanoyloxy)-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl}-2-hydroxy-2-methylpropanoic acid
3-{8-[(3E)-4-[6'-(3-{3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl}-1-hydroxybutyl)-8'-hydroxy-7'-methylidene-hexahydrospiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl]-5-(hexadecanoyloxy)-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl}-2-hydroxy-2-methylpropanoic acid
35S-Methylokadaate 7-hexadecanoate
35S-Methylokadaic acid 7-hexadecanoic acid

hmdb:HMDB30443 		secondary/obsolete/fantasy identifier