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Glycinoeclepin C

PropertiesImage
MNX_IDMNXM126229 Image of MNXM126229
referencehmdb:HMDB0037036
formulaC29H38O8
global charge0
mol weight514.615
InChIKeyQEICCHKVLICFMW-ZTXCTZRESA-N
InChIInChI=1S/C29H38O8/c1-14(23(31)32)9-17-10-15(2)27(5)21(36-17)12-18-22(24(33)34)16(11-19(30)28(18,27)6)13-29-8-7-20(37-29)26(3,4)25(29)35/h9,12,15,17,19-21,30H,7-8,10-11,13H2,1-6H3,(H,31,32)(H,33,34)/b14-9+/t15-,17-,19-,20+,21?,27-,28+,29+/m1/s1
SMILESC/C(=C\[C@@H]1C[C@@H](C)[C@]2(C)C(C=C3C(C(=O)O)=C(C[C@]45CC[C@H](O4)C(C)(C)C5=O)C[C@@H](O)[C@]32C)O1)C(=O)O
MNX internals
InChI (mnx)InChI=1/C29H38O8/c1-14(23(31)32)9-17-10-15(2)27(5)21(36-17)12-18-22(24(33)34)16(11-19(30)28(18,27)6)13-29-8-7-20(37-29)26(3,4)25(29)35/h9,12,15,17,19-21,30H,7-8,10-11,13H2,1-6H3,(H,31,32)(H,33,34)/b14-9+/t15-,17-,19-,20+,21?,27-,28+,29+/m1/s1 Image of MNXM126229
SMILES (mnx)[CH3:1]/[C:14](=[CH:9]\[C@@H:17]1[CH2:10][C@@H:15]([CH3:2])[C@:27]2([CH3:5])[CH:21]([CH:12]=[C:18]3[C:22]([C:24](=[O:33])[OH:34])=[C:16]([CH2:13][C@@:29]45[CH2:8][CH2:7][C@@H:20]([C:26]([CH3:3])([CH3:4])[C:25]4=[O:35])[O:37]5)[CH2:11][C@@H:19]([OH:30])[C@:28]32[CH3:6])[O:36]1)[C:23](=[O:31])[OH:32]
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:HMDB0037036
QEICCHKVLICFMW-ZTXCTZRESA-N 		Glycinoeclepin C
(2S,4R,4AS,4BR,5R)-2-[(1E)-2-carboxy-2-methyleth-1-en-1-yl]-7-{[(1S,4S)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl}-5-hydroxy-4,4a,4b-trimethyl-2H,3H,4H,4ah,4BH,5H,6H,9ah-indeno[2,1-b]pyran-8-carboxylate
(2S,4R,4aS,4bR,5R)-2-[(1E)-2-carboxy-2-methyleth-1-en-1-yl]-7-{[(1S,4S)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl}-5-hydroxy-4,4a,4b-trimethyl-2H,3H,4H,4aH,4bH,5H,6H,9aH-indeno[2,1-b]pyran-8-carboxylic acid
(2S,4R,4aS,4bR,5R)-2-[(1E)-2-carboxy-2-methyleth-1-en-1-yl]-7-{[(1S,4S)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl}-5-hydroxy-4,4a,4b-trimethyl-2H,3H,4H,5H,6H,9aH-indeno[2,1-b]pyran-8-carboxylic acid

hmdb:HMDB37036 		secondary/obsolete/fantasy identifier