(Q83029826)

English

Amphomycin calcium

group of stereoisomers with the chemical formula C₅₈H₉₃CaN₁₃O₂₁²⁺

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Statements

group of stereoisomers

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chemical compound

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1,347.62239081618 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₅₈H₉₃CaN₁₃O₂₁²⁺

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based on heuristic

inferred from SMILES

canonical SMILES

CCC(C)CCCCCC=CCC(O)=NC(CC(=O)O)C(=O)N(C)C(CC(=O)O)C(O)=NC(CC(=O)O)C(O)=NCC(O)=NC(CC(=O)O)C(O)=NCC(O)=NC(C(O)=NC(C(=O)N1CCCC1C(O)=NC(C(=O)O)C(C)N=C(O)C1CCCCN1)C(C)C)C(C)N.[Ca+2]

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based on heuristic

inferred from isomeric SMILES

isomeric SMILES

CCC(C)CCCCC/C=C/CC(O)=N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](CC(=O)O)C(O)=N[C@@H](CC(=O)O)C(O)=NCC(O)=N[C@@H](CC(=O)O)C(O)=NCC(O)=N[C@@H](C(O)=N[C@H](C(=O)N1CCC[C@H]1C(O)=N[C@@H](C(=O)O)[C@H](C)N=C(O)C1CCCCN1)C(C)C)[C@@H](C)N.[Ca+2]

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based on heuristic

inferred from InChI

Identifiers

InChI=1S/C58H93N13O21.Ca/c1-8-31(4)18-13-11-9-10-12-14-21-40(72)65-37(26-45(79)80)56(89)70(7)39(27-46(81)82)54(87)66-36(25-44(77)78)51(84)61-28-41(73)64-35(24-43(75)76)50(83)62-29-42(74)67-48(32(5)59)55(88)68-47(30(2)3)57(90)71-23-17-20-38(71)53(86)69-49(58(91)92)33(6)63-52(85)34-19-15-16-22-60-34;/h12,14,30-39,47-49,60H,8-11,13,15-29,59H2,1-7H3,(H,61,84)(H,62,83)(H,63,85)(H,64,73)(H,65,72)(H,66,87)(H,67,74)(H,68,88)(H,69,86)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,91,92);/q;+2/b14-12+;/t31?,32-,33+,34?,35+,36+,37+,38+,39+,47+,48-,49-;/m1./s1

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GNRDGWCAFFGFHI-BNUHNWQHSA-N

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CAS Registry Number

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1 reference

26 December 2021

UniChem compound ID

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DSSTox substance ID

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DSSTOX compound identifier

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