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echinocandin B

PropertiesImage
MNX_IDMNXM51791 Image of MNXM51791
referencechebi:315018
formulaC52H81N7O16
global charge0
mol weight1060.253
InChIKeyFAUOJMHVEYMQQG-HVYQDZECSA-N
InChIInChI=1S/C52H81N7O16/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-38(65)53-35-26-37(64)48(71)57-50(73)42-43(66)29(2)27-59(42)52(75)40(31(4)61)55-49(72)41(45(68)44(67)32-21-23-33(62)24-22-32)56-47(70)36-25-34(63)28-58(36)51(74)39(30(3)60)54-46(35)69/h9-10,12-13,21-24,29-31,34-37,39-45,48,60-64,66-68,71H,5-8,11,14-20,25-28H2,1-4H3,(H,53,65)(H,54,69)(H,55,72)(H,56,70)(H,57,73)/b10-9-,13-12-/t29-,30+,31+,34+,35-,36-,37+,39-,40-,41-,42-,43-,44-,45-,48+/m0/s1
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)C2=CC=C(O)C=C2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
MNX internals
InChI (mnx)InChI=1/C52H81N7O16/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-38(65)53-35-26-37(64)48(71)57-50(73)42-43(66)29(2)27-59(42)52(75)40(31(4)61)55-49(72)41(45(68)44(67)32-21-23-33(62)24-22-32)56-47(70)36-25-34(63)28-58(36)51(74)39(30(3)60)54-46(35)69/h9-10,12-13,21-24,29-31,34-37,39-45,48,60-64,66-68,71H,5-8,11,14-20,25-28H2,1-4H3,(H,53,65)(H,54,69)(H,55,72)(H,56,70)(H,57,73)/b10-9-,13-12-/t29-,30+,31+,34+,35-,36-,37+,39-,40-,41-,42-,43-,44-,45-,48+/m0/s1 Image of MNXM51791
SMILES (mnx)[CH3:1][CH2:5][CH2:6][CH2:7][CH2:8]/[CH:9]=[CH:10]\[CH2:11]/[CH:12]=[CH:13]\[CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][C:38](=[N:53][C@H:35]1[CH2:26][C@@H:37]([OH:64])[C@@H:48]([OH:71])[N:57]=[C:50]([OH:73])[C@@H:42]2[C@@H:43]([OH:66])[C@@H:29]([CH3:2])[CH2:27][N:59]2[C:52](=[O:75])[C@H:40]([C@@H:31]([CH3:4])[OH:61])[N:55]=[C:49]([OH:72])[C@H:41]([C@@H:45]([C@H:44]([C:32]2=[CH:22][CH:24]=[C:33]([OH:62])[CH:23]=[CH:21]2)[OH:67])[OH:68])[N:56]=[C:47]([OH:70])[C@@H:36]2[CH2:25][C@@H:34]([OH:63])[CH2:28][N:58]2[C:51](=[O:74])[C@H:39]([C@@H:30]([CH3:3])[OH:60])[N:54]=[C:46]1[OH:69])[OH:65]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)2
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:315018
chebi:315018
FAUOJMHVEYMQQG-HVYQDZECSA-N 		echinocandin B
(9Z,12Z)-N-{(2R,6S,9S,11R,12R,14aS,15S,16S,20S,23S,25aS)-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,12,15-tetrahydroxy-6,20-bis[(1R)-1-hydroxyethyl]-16-methyl-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}octadeca-9,12-dienamide
5.1:6-anhydro{(4R,5R)-4,5-dihydroxy-N(2)-[(9Z,12Z)-octadeca-9,12-dienoyl]-L-ornithyl-L-threonyl-(4R)-4-hydroxy-L-prolyl-(4S)-4-hydroxy-4-(4-hydroxyphenyl)-L-threonyl-L-threonyl-(3S,4S)-3-hydroxy-4-methyl-L-proline}
hmdb:HMDB0251688
FAUOJMHVEYMQQG-HVYQDZECSA-N 		Echinocandin B
Echinocandin b
N-{6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0⁹,¹³]heptacosan-18-yl}octadeca-9,12-dienamide
N-{6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-5,8,11,17,20,21,23,25-octahydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-2,14-dioxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,22-tetraen-18-yl}octadeca-9,12-dienimidate

metacyc.compound:CPD-17711
metacycM:CPD-17711
seed.compound:cpd33898
seedM:cpd33898
FAUOJMHVEYMQQG-HVYQDZECSA-N 		echinocandin B

seedM:M_cpd33898 		secondary/obsolete/fantasy identifier