(Q105236446)

English

[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,26,27-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29)-heptaen-13-yl] acetate

chemical compound

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instance of

type of chemical entity

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subclass of

(2,15,17,29-Tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,26,27-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29)-heptaen-13-yl) acetate

1 reference

based on heuristic

inferred from SMILES

mass

711.2890905 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₇H₄₅NO₁₃

0 references

canonical SMILES

COC1C=COC2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(=O)C(=C4O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C

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isomeric SMILES

CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(=O)C(=C4O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C

0 references

found in taxon

Amycolatopsis mediterranei

1 reference

stated in

3-Hydroxyrifamycin S and further novel ansamycins from a recombinant strain R-21 of Nocardia mediterranei

Identifiers

InChI

InChI=1S/C37H45NO13/c1-15-11-10-12-16(2)36(47)38-26-30(43)24-23(31(44)32(26)45)25-34(20(6)29(24)42)51-37(8,35(25)46)49-14-13-22(48-9)17(3)33(50-21(7)39)19(5)28(41)18(4)27(15)40/h10-15,17-19,22,27-28,33,40-43H,1-9H3,(H,38,47)/b11-10+,14-13+,16-12-/t15-,17+,18+,19+,22-,27-,28+,33+,37-/m0/s1

0 references

InChIKey

RHKLJQICQQSACY-HBMAFQNGSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

RHKLJQICQQSACY-HBMAFQNGSA-N

ChEBI ID

225129

mapping relation type

exact match

1 reference

matched by identifier from

International Chemical Identifier

InChI

InChI=1S/C37H45NO13/c1-15-11-10-12-16(2)36(47)38-26-30(43)24-23(31(44)32(26)45)25-34(20(6)29(24)42)51-37(8,35(25)46)49-14-13-22(48-9)17(3)33(50-21(7)39)19(5)28(41)18(4)27(15)40/h10-15,17-19,22,27-28,33,40-43H,1-9H3,(H,38,47)/b11-10+,14-13+,16-12-/t15-,17+,18+,19+,22-,27-,28+,33+,37-/m0/s1

1 reference

Natural Product Atlas ID

NPA021421

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

RHKLJQICQQSACY-HBMAFQNGSA-N

(Q105236446)

[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,26,27-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29)-heptaen-13-yl] acetate

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Identifiers

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