(Q72493628)

English

Naphthomycin B

chemical compound

(4E,6Z)-2-Demethyl-naphthomycin A

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instance of

type of chemical entity

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subclass of

chemical compound

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mass

705.2704596680001 dalton

1 reference

1 reference

(7Z,9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z,26Z)-31-chloro-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone

1 reference

based on heuristic

inferred from InChI

(7E,9S,10S,11S,12E,14S,16E,20S,21S,22Z,24E,26Z)-31-chloro-4,10,14,20-tetrahydroxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone

1 reference

based on heuristic

inferred from InChI

(7Z,9S,10S,11S,12E,14S,16E,20S,21S,22E,24Z,26Z)-31-chloro-4,10,14,20-tetrahydroxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₉H₄₄ClNO₉

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canonical SMILES

CC1=CCC(O)C=CC(C)C(O)C(C)C=C(C)C(=O)c2c(O)c(C)cc3c2C(=O)C(Cl)=C(NC(=O)C=CC=CC=CC(C)C(O)CC1=O)C3=O

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

C/C1=C\C[C@H](O)/C=C/[C@H](C)[C@H](O)[C@@H](C)/C=C(\C)C(=O)c2c(O)c(C)cc3c2C(=O)C(Cl)=C(NC(=O)/C=C\C=C\C=C/[C@H](C)[C@@H](O)CC1=O)C3=O

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C39H44ClNO9/c1-20-11-9-7-8-10-12-30(45)41-34-33(40)39(50)31-27(38(34)49)18-25(6)37(48)32(31)36(47)24(5)17-23(4)35(46)22(3)14-16-26(42)15-13-21(2)29(44)19-28(20)43/h7-14,16-18,20,22-23,26,28,35,42-43,46,48H,15,19H2,1-6H3,(H,41,45)/b8-7+,11-9-,12-10-,16-14+,21-13+,24-17+/t20-,22-,23-,26-,28-,35-/m0/s1

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InChIKey

PGLCKEFYXCGUGA-DLCSPTBOSA-N

1 reference

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1 reference

matched by identifier from

InChIKey

PGLCKEFYXCGUGA-DLCSPTBOSA-N

ChEBI ID

223258

mapping relation type

exact match

1 reference

matched by identifier from

International Chemical Identifier

InChI

InChI=1S/C39H44ClNO9/c1-20-11-9-7-8-10-12-30(45)41-34-33(40)39(50)31-27(38(34)49)18-25(6)37(48)32(31)36(47)24(5)17-23(4)35(46)22(3)14-16-26(42)15-13-21(2)29(44)19-28(20)43/h7-14,16-18,20,22-23,26,28,35,42-43,46,48H,15,19H2,1-6H3,(H,41,45)/b8-7+,11-9-,12-10-,16-14+,21-13+,24-17+/t20-,22-,23-,26-,28-,35-/m0/s1

Natural Product Atlas ID

NPA012175

1 reference

matched by identifier from

InChIKey

PGLCKEFYXCGUGA-DLCSPTBOSA-N

(Q72493628)

Naphthomycin B

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