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Details

Stereochemistry ABSOLUTE
Molecular Formula C56H71N9O20
Molecular Weight 1190.2112
Optical Activity UNSPECIFIED
Defined Stereocenters 15 / 15
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of O-DESULFO MICAFUNGIN

SMILES

[H][C@@]12C[C@@H](O)CN1C(=O)[C@@]([H])(NC(=O)[C@H](C[C@@H](O)[C@@H](O)NC(=O)[C@]3([H])[C@@H](O)[C@@H](C)CN3C(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC2=O)[C@H](O)[C@@H](O)C4=CC(O)=C(O)C=C4)[C@H](O)CC(N)=O)NC(=O)C5=CC=C(C=C5)C6=NOC(=C6)C7=CC=C(OCCCCC)C=C7)[C@@H](C)O

InChI

InChIKey=VJHYOZWFHJBKMZ-CICALKLBSA-N
InChI=1S/C56H71N9O20/c1-4-5-6-17-84-32-14-11-28(12-15-32)40-21-33(63-85-40)27-7-9-29(10-8-27)49(76)58-34-20-39(71)52(79)62-54(81)45-46(73)25(2)23-65(45)56(83)43(38(70)22-41(57)72)60-53(80)44(48(75)47(74)30-13-16-36(68)37(69)18-30)61-51(78)35-19-31(67)24-64(35)55(82)42(26(3)66)59-50(34)77/h7-16,18,21,25-26,31,34-35,38-39,42-48,52,66-71,73-75,79H,4-6,17,19-20,22-24H2,1-3H3,(H2,57,72)(H,58,76)(H,59,77)(H,60,80)(H,61,78)(H,62,81)/t25-,26+,31+,34-,35-,38+,39+,42-,43-,44-,45-,46-,47-,48-,52+/m0/s1

HIDE SMILES / InChI

Molecular Formula C56H71N9O20
Molecular Weight 1190.2112
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 15 / 15
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 01:38:24 GMT 2023
Edited
by admin
on Sat Dec 16 01:38:24 GMT 2023
Record UNII
J95YY85R52
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
O-DESULFO MICAFUNGIN
Common Name English
PNEUMOCANDIN A0, 1-((4R,5R)-4,5-DIHYDROXY-N2-(4-(5-(4-(PENTYLOXY)PHENYL)-3-ISOXAZOLYL)BENZOYL)-L-ORNITHINE)-4-((4S)-4-(3,4-DIHYDROXYPHENYL)-4-HYDROXY-L-THREONINE)-
Common Name English
MICAFUNGIN (M1)
Common Name English
Code System Code Type Description
FDA UNII
J95YY85R52
Created by admin on Sat Dec 16 01:38:24 GMT 2023 , Edited by admin on Sat Dec 16 01:38:24 GMT 2023
PRIMARY
EPA CompTox
DTXSID60704875
Created by admin on Sat Dec 16 01:38:24 GMT 2023 , Edited by admin on Sat Dec 16 01:38:24 GMT 2023
PRIMARY
CAS
539823-80-8
Created by admin on Sat Dec 16 01:38:24 GMT 2023 , Edited by admin on Sat Dec 16 01:38:24 GMT 2023
PRIMARY
PUBCHEM
91610352
Created by admin on Sat Dec 16 01:38:24 GMT 2023 , Edited by admin on Sat Dec 16 01:38:24 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
Activity Questionable (inactive in http://onlinelibrary.wiley.com/doi/10.1592/phco.27.1.53/epdf). However, not important in theraphy as concentration is low. Mediator: arylsulfatase
PLASMA