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

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(24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oyl-CoA

MNXM2748 is deprecated and here replaced by MNXM1104117
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM1104117
reference	chebi:87700
formula	C₄₈H₇₄N₇O₁₉P₃S
global charge	-4
mol weight	1178.139
InChIKey	SEBZZAWTQNNGPK-RDYMGNODSA-J
InChI	InChI=1S/C48H78N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h9,24-26,28-34,36,38-40,44,56-57,59-60H,7-8,10-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-4/b27-9+/t26-,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1
SMILES	C/C(=C\CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-]

MNX internals

InChI (mnx)	InChI=1/C48H78N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h9,24-26,28-34,36,38-40,44,56-57,59-60H,7-8,10-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/b27-9+/t26-,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1
SMILES (mnx)	[CH3:1][C@H:26]([CH2:8][CH2:7]/[CH:9]=[C:27](\[CH3:2])[C:45](=[O:62])[S:78][CH2:19][CH2:18][N:50]=[C:35]([CH2:14][CH2:17][N:51]=[C:43]([C@@H:40]([C:46]([CH3:3])([CH3:4])[CH2:23][O:71][P:77]([OH:68])(=[O:69])[O:74][P:76]([OH:66])(=[O:67])[O:70][CH2:22][C@@H:34]1[C@@H:39]([O:73][P:75]([OH:63])([OH:64])=[O:65])[C@@H:38]([OH:59])[C@H:44]([N:55]2[CH:25]=[N:54][C:37]3=[C:41]([NH2:49])[N:52]=[CH:24][N:53]=[C:42]32)[O:72]1)[OH:60])[OH:61])[OH:58])[C@H:30]1[CH2:10][CH2:11][C@H:31]2[C@H:36]3[C@H:32]([CH2:13][CH2:16][C@:48]12[CH3:6])[C@@:47]1([CH3:5])[CH2:15][CH2:12][C@@H:29]([OH:56])[CH2:20][C@H:28]1[CH2:21][C@H:33]3[OH:57]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	15
in models (compartimentalized)	8

Similar chemical compounds in external resources
Identifier	Description
CHEBI:87700 chebi:87700 SEBZZAWTQNNGPK-RDYMGNODSA-J	(24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oyl-CoA (24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oyl-CoA(4-) (24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oyl-coenzyme A(4-)
kegg.compound:C05447 keggC:C05447 SEBZZAWTQNNGPK-RDYMGNODSA-N	(24E)-3alpha,7alpha-Dihydroxy-5beta-cholest-24-enoyl-CoA (24E)-3alpha,7alpha-Dihydroxy-5beta-cholest-24-en-26-oyl-CoA
hmdb:HMDB0062681 SEBZZAWTQNNGPK-RDYMGNODSA-N	(24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oyl-CoA (24E)-3a,7a-Dihydroxy-5b-cholest-24-en-26-oyl-CoA (24E)-3a,7a-Dihydroxy-5b-cholest-24-en-26-oyl-coenzyme A (24E)-3alpha,7alpha-Dihydroxy-5beta-cholest-24-en-26-oyl-coenzyme A (24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oyl-coenzyme A [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[({[(3R)-3-({2-[(2-{[(2E,6R)-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methylhept-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxyphosphonic acid {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-({2-[(2-{[(2E,6R)-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methylhept-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
CHEBI:88064 chebi:88064 SEBZZAWTQNNGPK-RDYMGNODSA-N	(24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oyl-CoA (24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oyl-coenzyme A
metacyc.compound:CPD-10589 metacycM:CPD-10589 seed.compound:cpd22727 seedM:cpd22727 SEBZZAWTQNNGPK-RDYMGNODSA-J	(24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-enoyl-CoA
bigg.metabolite:dhcholoylcoa biggM:dhcholoylcoa seed.compound:cpd03230 seedM:cpd03230 SEBZZAWTQNNGPK-RDYMGNODSA-J	3alpha,7alpha-Dihydroxy-5beta-cholest-24-enoyl-CoA
vmhM:dhcholoylcoa vmhmetabolite:dhcholoylcoa SEBZZAWTQNNGPK-WBRVDZDVSA-J	3alpha,7alpha-Dihydroxy-5beta-cholest-24-enoyl-CoA {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[3-({2-[(2-{[(2E)-6-[(2S,5R,7S,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methylhept-2-enoyl
hmdb:HMDB62681 biggM:M_dhcholoylcoa keggC:M_C05447 seedM:M_cpd03230 seedM:M_cpd22727 vmhM:M_dhcholoylcoa	secondary/obsolete/fantasy identifier