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Methylsulfomycin I

AlkaPlorer ID: AK006759

Synonym: None

IUPAC Name: 2-[[(14S,17E,24S,31Z)-31-ethylidene-12,15,22,29,36,39-hexahydroxy-14-[(1R)-1-hydroxyethyl]-17-(2-hydroxypropylidene)-24-methoxy-20,34,44-trimethyl-38,41-dimethylidene-19,33,43-trioxa-9,26-dithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecazaheptacyclo[40.2.1.18,11.118,21.125,28.132,35.02,7]nonatetraconta-1(44),2(7),3,5,8(49),10,12,15,18(48),20,22,25(47),27,29,32(46),34,36,39,42(45)-nonadecaene-4-carbonyl]amino]-N-[3-hydroxy-3-(3-hydroxy-3-iminoprop-1-en-2-yl)iminoprop-1-en-2-yl]prop-2-enimidic acid

Structure

SMILES: C=C(N=C(O)C(=C)N=C(O)C(=C)NC(=O)C1=CC=C2C3=NC(=CS3)C(O)=N[C@@H]([C@@H](C)O)C(O)=N/C(=C/C(C)O)C3=NC(=C(C)O3)C(O)=N[C@@H](OC)C3=NC(=CS3)C(O)=N/C(=C\C)C3=NC(=C(C)O3)C(O)=NC(=C)C(O)=NC(=C)C3=NC(=C(C)O3)C2=N1)C(=N)O

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InChI: InChI=1S/C55H54N16O16S2/c1-13-30-51-69-37(27(10)86-51)48(82)60-23(6)43(77)61-24(7)50-68-36(26(9)85-50)39-29(14-15-31(62-39)44(78)59-22(5)42(76)58-21(4)41(75)57-20(3)40(56)74)54-65-34(17-88-54)46(80)67-35(25(8)73)47(81)64-32(16-19(2)72)52-70-38(28(11)87-52)49(83)71-53(84-12)55-66-33(18-89-55)45(79)63-30/h13-19,25,35,53,72-73H,3-7H2,1-2,8-12H3,(H2,56,74)(H,57,75)(H,58,76)(H,59,78)(H,60,82)(H,61,77)(H,63,79)(H,64,81)(H,67,80)(H,71,83)/b30-13-,32-16+/t19?,25-,35+,53+/m1/s1

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InChIKey: AGPXPIZWMMLJPG-QJBUXTFLSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain

Properties Information

Molecule Weight: 1259.2669999999998

TPSA？: 500.3500000000001

MolLogP？: 8.143930000000006

Number of H-Donors: 13

Number of H-Acceptors: 24

RingCount: 7

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Echinococcus equinus Echinococcus equinus FC 800.0 None 10.1021/np990088y
Enterococcus Enterococcus MIC 0.06 ug.mL-1 10.1021/np990088y
Enterococcus faecium Enterococcus faecium FC 800.0 None 10.1021/np990088y
Staphylococcus aureus Staphylococcus aureus MIC 0.06 ug.mL-1 10.1021/np990088y
Staphylococcus epidermidis Staphylococcus epidermidis FC 6.2 None 10.1021/np990088y
Staphylococcus epidermidis Staphylococcus epidermidis FC 12.4 None 10.1021/np990088y
Staphylococcus haemolyticus Staphylococcus haemolyticus FC 6.2 None 10.1021/np990088y
Staphylococcus haemolyticus Staphylococcus haemolyticus FC 12.4 None 10.1021/np990088y

Metabolism Information