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

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(4E,7E,10E,13E,16E)-docosapentaenoylcarnitine

	Properties	Image
MNX_ID	MNXM8558
reference	chebi:134423
formula	C₂₉H₄₇NO₄
global charge	0
mol weight	473.698
InChIKey	KRXOUZZWQXTUIB-IDERWEGCSA-N
InChI	InChI=1S/C29H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(33)34-27(25-28(31)32)26-30(2,3)4/h9-10,12-13,15-16,18-19,21-22,27H,5-8,11,14,17,20,23-26H2,1-4H3/b10-9+,13-12+,16-15+,19-18+,22-21+
SMILES	CCCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C

MNX internals

InChI (mnx)	InChI=1/C29H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(33)34-27(25-28(31)32)26-30(2,3)4/h9-10,12-13,15-16,18-19,21-22,27H,5-8,11,14,17,20,23-26H2,1-4H3/b10-9+,13-12+,16-15+,19-18+,22-21+/t27?
SMILES (mnx)	[CH3:1][CH2:5][CH2:6][CH2:7][CH2:8]/[CH:9]=[CH:10]/[CH2:11]/[CH:12]=[CH:13]/[CH2:14]/[CH:15]=[CH:16]/[CH2:17]/[CH:18]=[CH:19]/[CH2:20]/[CH:21]=[CH:22]/[CH2:23][CH2:24][C:29](=[O:33])[O:34][CH:27]([CH2:25][C:28](=[O:31])[O-:32])[CH2:26][N+:30]([CH3:2])([CH3:3])[CH3:4]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	6
in models (compartimentalized)	4

Similar chemical compounds in external resources
Identifier	Description
CHEBI:134423 chebi:134423 KRXOUZZWQXTUIB-IDERWEGCSA-N	(4E,7E,10E,13E,16E)-docosapentaenoylcarnitine 3-{[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy}-4-(trimethylazaniumyl)butanoate
vmhM:adrncrn vmhmetabolite:adrncrn KRXOUZZWQXTUIB-IDERWEGCSA-N	Adrenyl carnitine
bigg.metabolite:dcsptn1crn biggM:dcsptn1crn KRXOUZZWQXTUIB-IDERWEGCSA-N	Docosa-4,7,10,13,16-pentaenoyl carnitine
hmdb:HMDB0006321 KRXOUZZWQXTUIB-IDERWEGCSA-N	Docosa-4,7,10,13,16-pentaenoyl carnitine 3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyloxy]-4-(trimethylazaniumyl)butanoate Adrenyl carnitine adrenyl carnitine
lipidmaps:LMFA07070061 lipidmapsM:LMFA07070061 KRXOUZZWQXTUIB-IDERWEGCSA-N	Docosa-4,7,10,13,16-pentaenoyl carnitine 3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyloxy]-4-(trimethylazaniumyl)butanoate CAR 22:5
vmhM:dcsptn1crn vmhmetabolite:dcsptn1crn KRXOUZZWQXTUIB-IDERWEGCSA-N	docosa-4,7,10,13,16-pentaenoyl carnitine
hmdb:HMDB0006493 hmdb:HMDB06321 hmdb:HMDB06493 biggM:M_dcsptn1crn vmhM:M_adrncrn vmhM:M_dcsptn1crn	secondary/obsolete/fantasy identifier