Search MNXref
 Feedback

caspofungin

PropertiesImage
MNX_IDMNXM1103468 Image of MNXM1103468
referencechebi:474180
formulaC52H88N10O15
global charge0
mol weight1093.331
InChIKeyJYIKNQVWKBUSNH-WVDDFWQHSA-N
InChIInChI=1S/C52H88N10O15/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75)/t28-,29+,30+,33+,34-,35-,36+,37-,38+,40-,41-,42-,43-,44-,45-,46-/m0/s1
SMILESCC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)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/C52H88N10O15/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75)/t28-,29+,30+,33+,34-,35-,36+,37-,38+,40-,41-,42-,43-,44-,45-,46-/m0/s1 Image of MNXM1103468
SMILES (mnx)[CH3:1][CH2:5][C@H:28]([CH3:2])[CH2:24][C@H:29]([CH3:3])[CH2:12][CH2:10][CH2:8][CH2:6][CH2:7][CH2:9][CH2:11][CH2:13][C:39](=[N:56][C@H:34]1[CH2:26][C@@H:38]([OH:68])[C@@H:46]([NH:55][CH2:22][CH2:21][NH2:54])[N:60]=[C:50]([OH:75])[C@@H:43]2[C@@H:37]([OH:67])[CH2:19][CH2:23][N:61]2[C:52](=[O:77])[C@H:41]([C@@H:36]([CH2:18][CH2:20][NH2:53])[OH:66])[N:58]=[C:49]([OH:74])[C@H:42]([C@@H:45]([C@H:44]([C:31]2=[CH:15][CH:17]=[C:32]([OH:64])[CH:16]=[CH:14]2)[OH:70])[OH:71])[N:59]=[C:48]([OH:73])[C@@H:35]2[CH2:25][C@@H:33]([OH:65])[CH2:27][N:62]2[C:51](=[O:76])[C@H:40]([C@@H:30]([CH3:4])[OH:63])[N:57]=[C:47]1[OH:72])[OH:69]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:474180
chebi:474180
JYIKNQVWKBUSNH-WVDDFWQHSA-N 		caspofungin
(10R,12S)-N-{(2R,6S,9S,11R,12S,14aS,15S,20S,23S,25aS)-12-[(2-aminoethyl)amino]-20-[(1R)-3-amino-1-hydroxypropyl]-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,15-trihydroxy-6-[(1R)-1-hydroxyethyl]-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-10,12-dimethyltetradecanamide
(4R,5S)-5-((2-aminoethyl)amino)-N(2)-(10,12-dimethyltetradecanoyl)-4-hydroxy-L-ornithyl-L-threonyl-trans-4-hydroxy-L-prolyl-(S)-4-hydroxy-4-(p-hydroxyphenyl)-L-threonyl-threo-3-hydroxy-L-ornithyl-trans-3-hydroxy-L-proline cyclic (6-1)-peptide
1-[(4R,5S)-5-[(2-aminoethyl)amino]-N(2)-(10,12-dimethyl-1-oxotetradecyl)-4-hydroxy-L-ornithine]-5-[(3R)-3-hydroxy-L-ornithine]-pneumocandin B0
Caspofungin

kegg.drug:D07626
keggD:D07626
JYIKNQVWKBUSNH-OGZDCFRISA-N 		Caspofungin (INN)
Cancidas (TN)
hmdb:HMDB0014661
JYIKNQVWKBUSNH-OGZDCFRISA-N 		Caspofungin
(4R,5S)-5-((2-Aminoethyl)amino)-N2-(10,12-dimethyltetradecanoyl)-4-hydroxy-L-ornithyl-L-threonyl-trans-4-hydroxy-L-prolyl-(S)-4-hydroxy-4-(p-hydroxyphenyl)-L-threonyl-threo-3-hydroxy-L-ornithyl-trans-3-hydroxy-L-proline cyclic (1->6) disulfide
Cancidas
Capsofungin
Caspofungin MSD
Caspofungin acetate
N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-3-[(1R)-3-amino-1-hydroxypropyl]-21-[(2-aminoethyl)amino]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0⁹,¹³]heptacosan-18-yl]-10,12-dimethyltetradecanamide
N-[(3S,6S,9S,11R,15S,20R,21S,24S,25S)-3-[(1R)-3-Amino-1-hydroxypropyl]-21-[(2-aminoethyl)amino]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-5,8,11,17,20,23,25-heptahydroxy-15-[(1R)-1-hydroxyethyl]-2,14-dioxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,22-tetraen-18-yl]-10,12-dimethyltetradecanimidate
caspofungin

metacyc.compound:CPD-17736
metacycM:CPD-17736
seed.compound:cpd33028
seedM:cpd33028
JYIKNQVWKBUSNH-WVDDFWQHSA-N
JYIKNQVWKBUSNH-WVDDFWQHSA-P 		caspofungin

hmdb:HMDB14661
chebi:599509
keggD:M_D07626
seedM:M_cpd33028 		secondary/obsolete/fantasy identifier