MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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Physalin C

	Properties	Image
MNX_ID	MNXM129646
reference	chebi:180767
formula	C₂₈H₃₀O₉
global charge	0
mol weight	510.539
InChIKey	OZDVKLAQLVYYJW-UHFFFAOYSA-N
InChI	InChI=1S/C28H30O9/c1-13-21(31)35-18-12-23(13,2)19-20(30)27(34)16-9-8-14-6-5-7-17(29)24(14,3)15(16)10-11-26(33)22(32)36-25(18,4)28(19,26)37-27/h5,7-8,15-16,18-19,33-34H,1,6,9-12H2,2-4H3
SMILES	C=C1C(=O)OC2CC1(C)C1C(=O)C3(O)OC14C(O)(CCC1C3CC=C3CC=CC(=O)C31C)C(=O)OC24C

MNX internals

InChI (mnx)	InChI=1/C28H30O9/c1-13-21(31)35-18-12-23(13,2)19-20(30)27(34)16-9-8-14-6-5-7-17(29)24(14,3)15(16)10-11-26(33)22(32)36-25(18,4)28(19,26)37-27/h5,7-8,15-16,18-19,33-34H,1,6,9-12H2,2-4H3/t15?,16?,18?,19?,23?,24?,25?,26?,27?,28?
SMILES (mnx)	[CH2:1]=[C:13]1[C:21](=[O:31])[O:35][CH:18]2[CH2:12][C:23]1([CH3:2])[CH:19]1[C:20](=[O:30])[C:27]3([OH:34])[CH:16]4[CH2:9][CH:8]=[C:14]5[CH2:6][CH:5]=[CH:7][C:17](=[O:29])[C:24]5([CH3:3])[CH:15]4[CH2:10][CH2:11][C:26]4([OH:33])[C:22](=[O:32])[O:36][C:25]2([CH3:4])[C:28]14[O:37]3

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
Identifier	Description
CHEBI:180767 chebi:180767 OZDVKLAQLVYYJW-UHFFFAOYSA-N	Physalin C 5,18-dihydroxy-1,14,21-trimethyl-25-methylidene-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,11-diene-13,19,24,27-tetrone
hmdb:HMDB0034094 OZDVKLAQLVYYJW-UHFFFAOYSA-N	Physalin C 5,18-dihydroxy-1,14,21-trimethyl-25-methylidene-4,20,23-trioxaheptacyclo[20.3.1.1²,⁵.0³,¹⁸.0³,²¹.0⁶,¹⁵.0⁹,¹⁴]heptacosa-8,11-diene-13,19,24,27-tetrone a-(Dimethylamino)-N-[7-(1-methylpropyl)-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-10,12,14,15-tetraen-4-yl]benzenepropanamide, 9ci
hmdb:HMDB34094	secondary/obsolete/fantasy identifier