(Q110169897)

English

N-(2-Methylpropanoyl)-D-alanine [(5R,6E,8E,10E,13S,14R,15R,16Z)-15,22-dihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(24),6,8,10,16,20,22-heptaene-13-yl] ester

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

chemical compound

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mass

582.330501812 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

[(5R,6E,8E,10E,13S,14S,15R,16E)-15,22-dihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20(24),21-heptaen-13-yl] (2R)-2-(2-methylpropanoylamino)propanoate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₃H₄₆N₂O₇

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canonical SMILES

O=C(OC1CC=CC=CC=CC(OC)CC(=O)NC2=CC(O)=CC(=C2)CCC=C(C)C(O)C1C)C(NC(=O)C(C)C)C

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isomeric SMILES

CO[C@H]1/C=C/C=C/C=C/C[C@H](OC(=O)[C@@H](C)NC(=O)C(C)C)[C@H](C)[C@@H](O)/C(C)=C\CCc2cc(O)cc(c2)NC(=O)C1

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found in taxon

Streptomyces seoulensis

1 reference

stated in

New ansamycin analogues from the mutant strain of Streptomyces seoulensis

Identifiers

InChI

InChI=1S/C33H46N2O7/c1-21(2)32(39)34-24(5)33(40)42-29-16-11-9-7-8-10-15-28(41-6)20-30(37)35-26-17-25(18-27(36)19-26)14-12-13-22(3)31(38)23(29)4/h7-11,13,15,17-19,21,23-24,28-29,31,36,38H,12,14,16,20H2,1-6H3,(H,34,39)(H,35,37)/b8-7+,11-9+,15-10+,22-13-/t23-,24+,28-,29-,31-/m0/s1

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InChIKey

KPTPBSALIDLRFH-UMHDIFAFSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

KPTPBSALIDLRFH-UMHDIFAFSA-N

ChEBI ID

227422

mapping relation type

exact match

1 reference

matched by identifier from

International Chemical Identifier

InChI

InChI=1S/C33H46N2O7/c1-21(2)32(39)34-24(5)33(40)42-29-16-11-9-7-8-10-15-28(41-6)20-30(37)35-26-17-25(18-27(36)19-26)14-12-13-22(3)31(38)23(29)4/h7-11,13,15,17-19,21,23-24,28-29,31,36,38H,12,14,16,20H2,1-6H3,(H,34,39)(H,35,37)/b8-7+,11-9+,15-10+,22-13-/t23-,24+,28-,29-,31-/m0/s1

1 reference

Natural Product Atlas ID

NPA029947

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

KPTPBSALIDLRFH-UMHDIFAFSA-N

(Q110169897)

N-(2-Methylpropanoyl)-D-alanine [(5R,6E,8E,10E,13S,14R,15R,16Z)-15,22-dihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(24),6,8,10,16,20,22-heptaene-13-yl] ester

Statements

Identifiers

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