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adenosylcobalamin 5'-phosphate

MNXM92087 is deprecated and here replaced by MNXM741434
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM741434 Image of MNXM741434
referenceseedM:cpd22240
formulaC72H98CoN18O20P2
global charge-3
mol weight1656.563
InChIKeyPOENGRDEHKJNIA-XKSJIVMPSA-I
InChIInChI=1S/C62H91N13O17P2.C10H12N5O3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(83)53(41(90-57)27-89-93(84,85)86)92-94(87,88)91-31(3)26-69-49(82)18-19-59(8)37(22-46(66)79)56-62(11)61(10,25-48(68)81)36(14-17-45(65)78)51(74-62)33(5)55-60(9,24-47(67)80)34(12-15-43(63)76)38(71-55)23-42-58(6,7)35(13-16-44(64)77)50(72-42)32(4)54(59)73-56;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20-21,23,28,31,35-37,41,52-53,56-57,83H,12-19,22,24-27H2,1-11H3,(H18,63,64,65,66,67,68,69,71,72,73,74,76,77,78,79,80,81,82,84,85,86,87,88);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-5/b42-23-;;/t31-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;4-,6-,7-,10-;/m11./s1
SMILESCC1=C(C)C=C2C(=C1)N1C=[N+]2[C@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@@]3(C)C4=C(C)C5=[N+]6C(=CC7=C(CCC(N)=O)[C@](C)(CC(N)=O)C8=C(C)C9=[N+]%10[C@@](C)([C@@H]([C@@H]3CC(N)=O)N4[Co-3]16%10(C[C@H]1O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](O)[C@@H]1O)N78)[C@@](C)(CC(N)=O)[C@@H]9CCC(N)=O)C(C)(C)[C@@H]5CCC(N)=O)[C@H]2O
MNX internals
InChI (mnx)InChI=1/C62H91N13O17P2.C10H12N5O3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(83)53(41(90-57)27-89-93(84,85)86)92-94(87,88)91-31(3)26-69-49(82)18-19-59(8)37(22-46(66)79)56-62(11)61(10,25-48(68)81)36(14-17-45(65)78)51(74-62)33(5)55-60(9,24-47(67)80)34(12-15-43(63)76)38(71-55)23-42-58(6,7)35(13-16-44(64)77)50(72-42)32(4)54(59)73-56;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20-21,23,28,31,35-37,41,52-53,56-57,83H,12-19,22,24-27H2,1-11H3,(H18,63,64,65,66,67,68,69,71,72,73,74,76,77,78,79,80,81,82,84,85,86,87,88);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/b42-23-;;/t31-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;4-,6-,7-,10-;/m11./s1 Image of MNXM741434
SMILES (mnx)[CH2:95][C@@H:98]1[C@@H:100]([OH:110])[C@@H:101]([OH:111])[C@H:104]([N:109]2[CH:97]=[N:108][C:99]3=[C:102]([NH2:105])[N:106]=[CH:96][N:107]=[C:103]32)[O:112]1.[CH3:1][C:29]1=[CH:20][C:39]2=[C:40]([CH:21]=[C:30]1[CH3:2])[N+:75]([C@@H:57]1[C@H:52]([OH:83])[C@H:53]([O:92][P:94](=[O:87])([OH:88])[O:91][C@H:31]([CH3:3])[CH2:26][N:69]=[C:49]([CH2:18][CH2:19][C@:59]3([CH3:8])[C@@H:37]([CH2:22][C:46](=[NH:66])[OH:79])[C@@H:56]4[C@@:62]5([CH3:11])[C@@:61]([CH3:10])([CH2:25][C:48](=[NH:68])[OH:81])[C@H:36]([CH2:14][CH2:17][C:45](=[NH:65])[OH:78])[C:51](=[C:33]([CH3:5])[C:55]6=[N:71][C:38](=[C:34]([CH2:12][CH2:15][C:43](=[NH:63])[O-:76])[C@:60]6([CH3:9])[CH2:24][C:47](=[NH:67])[OH:80])/[CH:23]=[C:42]6/[C:58]([CH3:6])([CH3:7])[C@H:35]([CH2:13][CH2:16][C:44](=[NH:64])[OH:77])[C:50](=[C:32]([CH3:4])[C:54]3=[N:73]4)[NH:72]6)[NH:74]5)[OH:82])[C@@H:41]([CH2:27][O:89][P:93](=[O:84])([OH:85])[OH:86])[O:90]1)=[CH:28][NH:70]2.[Co+2:113]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)3
in models (compartimentalized) 2
Similar chemical compounds in external resources
IdentifierDescription

metacyc.compound:ADENOSYLCOBALAMIN-5-P
metacycM:ADENOSYLCOBALAMIN-5-P
seed.compound:cpd22240
seedM:cpd22240
POENGRDEHKJNIA-XKSJIVMPSA-I
ZKESCEDFYCGFMC-OUCXYWSSSA-J 		adenosylcobalamin 5'-phosphate

kegg.compound:C21153
keggC:C21153
ZKESCEDFYCGFMC-QRVZQHAISA-L 		Adenosylcobalamin 5'-phosphate

CHEBI:60493
chebi:60493
ZKESCEDFYCGFMC-OUCXYWSSSA-J 		adenosylcob(III)alamin 5'-phosphate
adenosylcobalamin 5'-phosphate(2-)

CHEBI:49100
chebi:49100
ZKESCEDFYCGFMC-OUCXYWSSSA-L 		adenosylcobalamin 5'-phosphate
AdoCbl-5'P
cobamamide 5'-phosphate
vitamin B12 coenzyme 5'-phosphate

keggC:M_C21153
seedM:M_cpd22240 		secondary/obsolete/fantasy identifier