(Q105350169)

English

(2S)-2-[[(5S,6S)-5-[(2S,3R,4S,5R,6R)-3,4-dihydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-3-hydroxypropanoic acid

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

anthracycline polyketide

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mass

724.211568452 dalton

1 reference

2 references

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₃₅H₃₆N₂O₁₅

0 references

canonical SMILES

CNC1C(C)OC(OC2c3cc(C)c(C(=O)NC(CO)C(=O)O)c(O)c3-c3c(cc4c(c3O)C(=O)c3cc(OC)cc(O)c3C4=O)C2O)C(O)C1O

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isomeric SMILES

CN[C@@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2c3cc(C)c(C(=O)N[C@@H](CO)C(=O)O)c(O)c3-c3c(cc4c(c3O)C(=O)c3cc(OC)cc(O)c3C4=O)[C@@H]2O)O[C@@H]1C

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found in taxon

Actinomadura

2 references

stated in

Pradimicins L and FL: new pradimicin congeners from Actinomadura verrucosospora subsp. neohibisca

stated in

Pradimicins FS and FB, new pradimicin analogs: directed production, structures and biological activities.

Identifiers

InChI

InChI=1S/C35H36N2O15/c1-10-5-16-22(28(43)19(10)33(47)37-17(9-38)34(48)49)21-14(27(42)32(16)52-35-31(46)30(45)24(36-3)11(2)51-35)8-15-23(29(21)44)26(41)13-6-12(50-4)7-18(39)20(13)25(15)40/h5-8,11,17,24,27,30-32,35-36,38-39,42-46H,9H2,1-4H3,(H,37,47)(H,48,49)/t11-,17+,24+,27+,30+,31-,32+,35+/m1/s1

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InChIKey

YLKHGLQUCDIHFA-RJBVGEQSSA-N

0 references

2 references

15 September 2022

matched by identifier from

InChIKey

YLKHGLQUCDIHFA-RJBVGEQSSA-N

ChEBI ID

221150

mapping relation type

exact match

1 reference

matched by identifier from

International Chemical Identifier

InChI

InChI=1S/C35H36N2O15/c1-10-5-16-22(28(43)19(10)33(47)37-17(9-38)34(48)49)21-14(27(42)32(16)52-35-31(46)30(45)24(36-3)11(2)51-35)8-15-23(29(21)44)26(41)13-6-12(50-4)7-18(39)20(13)25(15)40/h5-8,11,17,24,27,30-32,35-36,38-39,42-46H,9H2,1-4H3,(H,37,47)(H,48,49)/t11-,17+,24+,27+,30+,31-,32+,35+/m1/s1

1 reference

Natural Product Atlas ID

NPA020612

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

YLKHGLQUCDIHFA-RJBVGEQSSA-N

(Q105350169)

(2S)-2-[[(5S,6S)-5-[(2S,3R,4S,5R,6R)-3,4-dihydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-3-hydroxypropanoic acid

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