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cyclosporin A sulfate

PropertiesImage
MNX_IDMNXM744671 Image of MNXM744671
referencechebi:229978
formulaC62H110N11O15S
global charge-1
mol weight1281.691
InChIKeyCQDXGGWUGMQJHS-CGLBZJNRSA-M
InChIInChI=1S/C62H111N11O15S/c1-25-27-28-40(15)52(88-89(85,86)87)51-56(78)65-43(26-2)58(80)67(18)33-48(74)68(19)44(29-34(3)4)55(77)66-49(38(11)12)61(83)69(20)45(30-35(5)6)54(76)63-41(16)53(75)64-42(17)57(79)70(21)46(31-36(7)8)59(81)71(22)47(32-37(9)10)60(82)72(23)50(39(13)14)62(84)73(51)24/h25,27,34-47,49-52H,26,28-33H2,1-24H3,(H,63,76)(H,64,75)(H,65,78)(H,66,77)(H,85,86,87)/p-1/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1
SMILESC/C=C/C[C@@H](C)[C@@H](OS(=O)(=O)[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)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/C62H111N11O15S/c1-25-27-28-40(15)52(88-89(85,86)87)51-56(78)65-43(26-2)58(80)67(18)33-48(74)68(19)44(29-34(3)4)55(77)66-49(38(11)12)61(83)69(20)45(30-35(5)6)54(76)63-41(16)53(75)64-42(17)57(79)70(21)46(31-36(7)8)59(81)71(22)47(32-37(9)10)60(82)72(23)50(39(13)14)62(84)73(51)24/h25,27,34-47,49-52H,26,28-33H2,1-24H3,(H,63,76)(H,64,75)(H,65,78)(H,66,77)(H,85,86,87)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1 Image of MNXM744671
SMILES (mnx)[CH3:1]/[CH:25]=[CH:27]/[CH2:28][C@@H:40]([CH3:15])[C@H:52]([C@H:51]1[C:56]([OH:78])=[N:65][C@@H:43]([CH2:26][CH3:2])[C:58](=[O:80])[N:67]([CH3:18])[CH2:33][C:48](=[O:74])[N:68]([CH3:19])[C@@H:44]([CH2:29][CH:34]([CH3:3])[CH3:4])[C:55]([OH:77])=[N:66][C@@H:49]([CH:38]([CH3:11])[CH3:12])[C:61](=[O:83])[N:69]([CH3:20])[C@@H:45]([CH2:30][CH:35]([CH3:5])[CH3:6])[C:54]([OH:76])=[N:63][C@@H:41]([CH3:16])[C:53]([OH:75])=[N:64][C@H:42]([CH3:17])[C:57](=[O:79])[N:70]([CH3:21])[C@@H:46]([CH2:31][CH:36]([CH3:7])[CH3:8])[C:59](=[O:81])[N:71]([CH3:22])[C@@H:47]([CH2:32][CH:37]([CH3:9])[CH3:10])[C:60](=[O:82])[N:72]([CH3:23])[C@@H:50]([CH:39]([CH3:13])[CH3:14])[C:62](=[O:84])[N:73]1[CH3:24])[O:88][S:89]([OH:85])(=[O:86])=[O:87]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)3
in models (compartimentalized) 4
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:229978
chebi:229978
CQDXGGWUGMQJHS-CGLBZJNRSA-M 		cyclosporin A sulfate
(1R,2R,4E)-1-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2-yl]-2-methylhex-4-en-1-yl sulfate
CsA-SO4
cyclosporin A sulfate (ester)
cyclosporin A sulphate
cyclosporine sulfate

bigg.metabolite:csasulp
biggM:csasulp
CQDXGGWUGMQJHS-CGLBZJNRSA-M 		Cyclosporine-sulphate

CHEBI:230454
chebi:230454
CQDXGGWUGMQJHS-CGLBZJNRSA-N 		cyclosporin A hydrogen sulfate
(1R,2R,4E)-1-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2-yl]-2-methylhex-4-en-1-yl hydrogen sulfate
CsA-SO4H
cyclosporin A hydrogen sulfate (ester)
cyclosporine hydrogen sulfate

vmhM:csasulp
vmhmetabolite:csasulp
CQDXGGWUGMQJHS-CGLBZJNRSA-M 		cyclosporine-sulphate

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