Identification Common Name Caspofungin Class Small Molecule Description Not Available Contaminant Sources HMDB Contaminants - Urine
STOFF IDENT Compounds Contaminant Type Not Available Chemical Structure Synonyms Value Source Cancidas Kegg 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]-5,8,11,17,20,23,25-heptahydroxy-15-[(1R)-1-hydroxyethyl]-2,14-dioxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0,]heptacosa-4,7,16,22-tetraen-18-yl]-10,12-dimethyltetradecanimidate Generator 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]-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 Generator Caspofungin MSD MeSH Caspofungin MeSH Caspofungin acetate MeSH
Chemical Formula C52 H88 N10 O15 Average Molecular Mass 1093.331 g/mol Monoisotopic Mass 1092.643 g/mol CAS Registry Number 179463-17-3 IUPAC Name (10R,12S)-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[22.3.0.0^{9,13}]heptacosan-18-yl]-10,12-dimethyltetradecanamide Traditional Name 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]-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-dimethyltetradecanimidic acid SMILES [H]C(C)(CC)CC([H])(C)CCCCCCCCC(O)=N[C@@]1([H])C[C@@]([H])(O)[C@@]([H])(NCCN)N=C(O)[C@@]2([H])N(CC[C@]2([H])O)C(=O)[C@@]([H])(N=C(O)[C@@]([H])(N=C(O)[C@]2([H])C[C@@]([H])(O)CN2C(=O)[C@@]([H])(N=C1O)[C@@]([H])(C)O)[C@]([H])(O)[C@@]([H])(O)C1=CC=C(O)C=C1)[C@]([H])(O)CCN InChI Identifier InChI=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+/m1/s1 InChI Key JYIKNQVWKBUSNH-OGZDCFRISA-N 
