O-DESULFO MICAFUNGIN

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 Search

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

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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


					R10H71BSWG

MICAFUNGIN

PARENT -> METABOLITE

Comments:

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

Qualification:

PLASMA