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

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3,20-dimethyl-1,2,21,22-tetradehydro-2,3,20,21-tetrahydrobotryococcene

MNXM97028 is deprecated and here replaced by MNXM741665
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM741665
reference	chebi:70865
formula	C₃₂H₅₄
global charge	0
mol weight	438.784
InChIKey	YIERDWVPDSIPLW-HDQHPOANSA-N
InChI	InChI=1S/C32H54/c1-12-32(11,23-14-17-28(7)19-21-31(10)26(4)5)24-22-29(8)16-13-15-27(6)18-20-30(9)25(2)3/h12,15,17,22,24,29-31H,1-2,4,13-14,16,18-21,23H2,3,5-11H3/b24-22+,27-15+,28-17+/t29-,30?,31?,32-/m1/s1
SMILES	C=C[C@@](C)(/C=C/[C@H](C)CC/C=C(\C)CCC(C)C(=C)C)CC/C=C(\C)CCC(C)C(=C)C

MNX internals

InChI (mnx)	InChI=1/C32H54/c1-12-32(11,23-14-17-28(7)19-21-31(10)26(4)5)24-22-29(8)16-13-15-27(6)18-20-30(9)25(2)3/h12,15,17,22,24,29-31H,1-2,4,13-14,16,18-21,23H2,3,5-11H3/b24-22+,27-15+,28-17+/t29-,30?,31?,32-/m1/s1
SMILES (mnx)	[CH2:1]=[CH:12][C@:32]([CH3:11])([CH2:23][CH2:14]/[CH:17]=[C:28](\[CH3:7])[CH2:19][CH2:21][CH:31]([CH3:10])[C:26](=[CH2:4])[CH3:5])/[CH:24]=[CH:22]/[C@H:29]([CH3:8])[CH2:16][CH2:13]/[CH:15]=[C:27](\[CH3:6])[CH2:18][CH2:20][CH:30]([CH3:9])[C:25](=[CH2:2])[CH3:3]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	4
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:70865 chebi:70865 YIERDWVPDSIPLW-HDQHPOANSA-N	3,20-dimethyl-1,2,21,22-tetradehydro-2,3,20,21-tetrahydrobotryococcene (6E,10S,11E,13R,16E)-10-ethenyl-2,3,6,10,13,17,20,21-octamethyl-docosa-1,6,11,16,21-pentaene (6E,10S,11E,13R,16E)-2,3,6,10,13,17,20,21-octamethyl-10-vinyldocosa-1,6,11,16,21-pentaene dimethylbotryococcene
seed.compound:cpd31104 seedM:cpd31104 kegg.compound:C20435 keggC:C20435 YIERDWVPDSIPLW-AHQGIMJYSA-N	3,20-Dimethyl-1,2,21,22-tetradehydro-2,3,20,21-tetrahydrobotryococcene
metacyc.compound:CPD-14262 metacycM:CPD-14262 YIERDWVPDSIPLW-PTFXNVDKSA-N	3,20-dimethyl-1,2,21,22-tetradehydro-2,3,20,21-tetrahydrobotryococcene dimethylbotryococcene
seed.compound:cpd24257 seedM:cpd24257 YIERDWVPDSIPLW-PTFXNVDKSA-N	dimethylbotryococcene 3,20-dimethyl-1,2,21,22-tetradehydro-2,3,20,21-tetrahydrobotryococcene
keggC:M_C20435 seedM:M_cpd24257 seedM:M_cpd31104	secondary/obsolete/fantasy identifier