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Fasciculic acid C

PropertiesImage
MNX_IDMNXM125617 Image of MNXM125617
referencelipidmapsM:LMST01010390
formulaC38H63NO11
global charge0
mol weight709.918
InChIKeyIOMBMOCSWVAYQU-ZLHZNRRGSA-N
InChIInChI=1S/C38H63NO11/c1-33(2)26-11-10-23-24(15-28(43)38(8)22(13-14-37(23,38)7)21(20-40)9-12-27(42)34(3,4)48)36(26,6)16-25(41)32(33)50-31(47)18-35(5,49)17-29(44)39-19-30(45)46/h21-22,25-28,32,40-43,48-49H,9-20H2,1-8H3,(H,39,44)(H,45,46)/t21-,22+,25+,26-,27+,28-,32-,35-,36+,37-,38-/m0/s1
SMILESCC(C)(O)[C@H](O)CC[C@@H](CO)[C@H]1CC[C@@]2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)C[C@@H](O)[C@H](OC(=O)C[C@@](C)(O)CC(=O)NCC(=O)O)C(C)(C)[C@@H]1CC3
MNX internals
InChI (mnx)InChI=1/C38H63NO11/c1-33(2)26-11-10-23-24(15-28(43)38(8)22(13-14-37(23,38)7)21(20-40)9-12-27(42)34(3,4)48)36(26,6)16-25(41)32(33)50-31(47)18-35(5,49)17-29(44)39-19-30(45)46/h21-22,25-28,32,40-43,48-49H,9-20H2,1-8H3,(H,39,44)(H,45,46)/t21-,22+,25+,26-,27+,28-,32-,35-,36+,37-,38-/m0/s1 Image of MNXM125617
SMILES (mnx)[CH3:1][C:33]1([CH3:2])[C@@H:26]2[CH2:11][CH2:10][C:23]3=[C:24]([CH2:15][C@H:28]([OH:43])[C@:38]4([CH3:8])[C@@H:22]([C@@H:21]([CH2:9][CH2:12][C@H:27]([C:34]([CH3:3])([CH3:4])[OH:48])[OH:42])[CH2:20][OH:40])[CH2:13][CH2:14][C@@:37]34[CH3:7])[C@@:36]2([CH3:6])[CH2:16][C@@H:25]([OH:41])[C@@H:32]1[O:50][C:31]([CH2:18][C@:35]([CH3:5])([CH2:17][C:29](=[N:39][CH2:19][C:30](=[O:45])[OH:46])[OH:44])[OH:49])=[O:47]
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

lipidmaps:LMST01010390
lipidmapsM:LMST01010390
IOMBMOCSWVAYQU-ZLHZNRRGSA-N 		Fasciculic acid C
3-O-(N-Glycyl-3-hydroxy-3-methylglutaryl)fasciculol C
Lanost-8-ene-2alpha,3beta,12alpha,21,24R,25-hexol, 3-(N-Glycyl-3S-hydroxy-3-methylpentanedioate)
hmdb:HMDB0036440
IOMBMOCSWVAYQU-UHFFFAOYSA-N 		Fasciculic acid C
(+)-Fasciculic acid C
2-[(5-{[4,16-dihydroxy-2,6,6,11,15-pentamethyl-14-(1,5,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-yl]oxy}-1,3-dihydroxy-3-methyl-5-oxopentylidene)amino]acetate
2-[(Z)-(5-{[4,16-dihydroxy-2,6,6,11,15-pentamethyl-14-(1,5,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-yl]oxy}-1,3-dihydroxy-3-methyl-5-oxopentylidene)amino]acetic acid
3-O-(N-Glycyl-3-hydroxy-3-methylglutaryl)fasciculol C
Fasciculate C
[(Z)-(5-{[4,16-dihydroxy-2,6,6,11,15-pentamethyl-14-(1,5,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-yl]oxy}-1,3-dihydroxy-3-methyl-5-oxopentylidene)amino]acetic acid

CHEBI:181234
chebi:181234
IOMBMOCSWVAYQU-UHFFFAOYSA-N 		Fasciculic acid C
2-[[5-[[(2R,3R,5R,10S,12S,13R,14S,17R)-2,12-dihydroxy-4,4,10,13,14-pentamethyl-17-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoyl]amino]acetic acid
2-[[5-[[2,12-dihydroxy-4,4,10,13,14-pentamethyl-17-(1,5,6-trihydroxy-6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoyl]amino]acetic acid

hmdb:HMDB36440 		secondary/obsolete/fantasy identifier