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cyclosporin A metabolite M1

PropertiesImage
MNX_IDMNXM744616 Image of MNXM744616
referencechebi:140152
formulaC62H111N11O13
global charge0
mol weight1218.634
InChIKeyODPRYBDBGFBROY-ANCDGSCPSA-N
InChIInChI=1S/C62H111N11O13/c1-25-27-28-39(13)51(75)50-55(79)65-42(26-2)57(81)67(18)33-47(74)68(19)43(29-34(3)4)54(78)66-48(37(9)10)60(84)69(20)44(30-35(5)6)53(77)63-40(14)52(76)64-41(15)56(80)71(22)46(32-62(16,17)86)59(83)70(21)45(31-36(7)8)58(82)72(23)49(38(11)12)61(85)73(50)24/h25,27,34-46,48-51,75,86H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t39-,40+,41-,42+,43+,44+,45+,46+,48+,49+,50+,51-/m1/s1
SMILESC/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)(C)O)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
MNX internals
InChI (mnx)InChI=1/C62H111N11O13/c1-25-27-28-39(13)51(75)50-55(79)65-42(26-2)57(81)67(18)33-47(74)68(19)43(29-34(3)4)54(78)66-48(37(9)10)60(84)69(20)44(30-35(5)6)53(77)63-40(14)52(76)64-41(15)56(80)71(22)46(32-62(16,17)86)59(83)70(21)45(31-36(7)8)58(82)72(23)49(38(11)12)61(85)73(50)24/h25,27,34-46,48-51,75,86H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t39-,40+,41-,42+,43+,44+,45+,46+,48+,49+,50+,51-/m1/s1 Image of MNXM744616
SMILES (mnx)[CH3:1]/[CH:25]=[CH:27]/[CH2:28][C@@H:39]([CH3:13])[C@H:51]([C@H:50]1[C:55]([OH:79])=[N:65][C@@H:42]([CH2:26][CH3:2])[C:57](=[O:81])[N:67]([CH3:18])[CH2:33][C:47](=[O:74])[N:68]([CH3:19])[C@@H:43]([CH2:29][CH:34]([CH3:3])[CH3:4])[C:54]([OH:78])=[N:66][C@@H:48]([CH:37]([CH3:9])[CH3:10])[C:60](=[O:84])[N:69]([CH3:20])[C@@H:44]([CH2:30][CH:35]([CH3:5])[CH3:6])[C:53]([OH:77])=[N:63][C@@H:40]([CH3:14])[C:52]([OH:76])=[N:64][C@H:41]([CH3:15])[C:56](=[O:80])[N:71]([CH3:22])[C@@H:46]([CH2:32][C:62]([CH3:16])([CH3:17])[OH:86])[C:59](=[O:83])[N:70]([CH3:21])[C@@H:45]([CH2:31][CH:36]([CH3:7])[CH3:8])[C:58](=[O:82])[N:72]([CH3:23])[C@@H:49]([CH:38]([CH3:11])[CH3:12])[C:61](=[O:85])[N:73]1[CH3:24])[OH:75]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)7
in models (compartimentalized) 7
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:140152
chebi:140152
ODPRYBDBGFBROY-ANCDGSCPSA-N 		cyclosporin A metabolite M1
(3S,6S,9S,12R,15S,18S,21S,24S,30S)-30-ethyl-33-((E,1R,2R)-1-hydroxy-2-methyl-hex-4-enyl)-9-(2-hydroxy-2-methyl-propyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,18,24-tris(2-methylpropyl)-3,21-dipropan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-9-(2-hydroxy-2-methylpropyl)-6,18,24-triisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
(4-hydroxy-N-methyl-L-leucine)cyclosporine
(gamma-OH)MeLeu-9-cyclosporin
(gamma-OH)MeLeu-9-cyclosporine
AM9
M1
cyclosporin metabolite AM9
cyclosporine metabolite AM9
cyclosporine metabolite M1

bigg.metabolite:am9csa
biggM:am9csa
vmhM:am9csa
vmhmetabolite:am9csa
ODPRYBDBGFBROY-ANCDGSCPSA-N
ODPRYBDBGFBROY-IMVLJIQESA-N 		AM9 (cyclosporine)

biggM:M_am9csa
vmhM:M_am9csa 		secondary/obsolete/fantasy identifier