NP-MRD: Showing NP-Card for Antibiotic K 41B (NP0062072)

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Record Information

Version

2.0

Created at

2022-04-28 06:44:53 UTC

Updated at

2022-04-28 06:44:54 UTC

NP-MRD ID

NP0062072

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Antibiotic K 41B

Description

(2S)-2-hydroxy-2-[(2S,3R,4S,5R,6R)-2-hydroxy-6-{[(2R,3S,4S,5R,7R,9R,10S)-2-[(2R,2'S,5R,5'S)-5'-[(2S,3R,4R,5S,6R)-6-hydroxy-4-{[(2S,5R,6S)-5-methoxy-6-methyloxan-2-yl]oxy}-3,5,6-trimethyloxan-2-yl]-[2,2'-bioxolane]-5-yl]-9-methoxy-3-{[(2R,5S,6R)-5-methoxy-6-methyloxan-2-yl]oxy}-2,4,10-trimethyl-1,6-dioxaspiro[4.5]Decan-7-yl]methyl}-4,5-dimethoxy-3,5-dimethyloxan-2-yl]acetic acid belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond. Antibiotic K 41B is found in Streptomyces hygroscopicus K-41 (FERM-P 1342). Based on a literature review very few articles have been published on (2S)-2-hydroxy-2-[(2S,3R,4S,5R,6R)-2-hydroxy-6-{[(2R,3S,4S,5R,7R,9R,10S)-2-[(2R,2'S,5R,5'S)-5'-[(2S,3R,4R,5S,6R)-6-hydroxy-4-{[(2S,5R,6S)-5-methoxy-6-methyloxan-2-yl]oxy}-3,5,6-trimethyloxan-2-yl]-[2,2'-bioxolane]-5-yl]-9-methoxy-3-{[(2R,5S,6R)-5-methoxy-6-methyloxan-2-yl]oxy}-2,4,10-trimethyl-1,6-dioxaspiro[4.5]Decan-7-yl]methyl}-4,5-dimethoxy-3,5-dimethyloxan-2-yl]acetic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208442D          

 74 81  0  0  1  0            999 V2000
    1.5963    9.9248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7678    9.1178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547    8.5658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3701    8.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1986    9.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8116   10.1797    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6401   10.9867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532   11.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3262    7.7588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7131    7.2068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8847    6.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2716    5.8477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5131    6.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6846    6.9097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0715    7.4617    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2430    8.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4970    6.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.3225   -3.7668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9899   -4.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0124   -2.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5105   -1.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1570    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9820    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3945    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9820    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1570    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6817    0.6898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0108    0.3025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3112   -0.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3400   -0.9592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5828    0.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7393   -0.0848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4574    2.9931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4862    3.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1283    3.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205    0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6693    6.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2094   10.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  3  9  1  6  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 15 16  1  1  0  0  0
 14 17  1  6  0  0  0
 14 18  1  1  0  0  0
 12 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  1  6  0  0  0
 22 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  6  0  0  0
 27 29  1  1  0  0  0
 29 30  1  6  0  0  0
 31 30  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  6  0  0  0
 35 34  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 40  1  0  0  0  0
 38 41  1  1  0  0  0
 41 42  1  0  0  0  0
 37 43  1  6  0  0  0
 32 44  1  1  0  0  0
 31 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 31 49  1  0  0  0  0
 49 50  1  6  0  0  0
 48 51  1  1  0  0  0
 51 52  1  0  0  0  0
 46 53  1  1  0  0  0
 54 53  1  6  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 54 59  1  0  0  0  0
 58 60  1  6  0  0  0
 58 61  1  1  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 62 64  1  0  0  0  0
 61 65  1  6  0  0  0
 57 66  1  1  0  0  0
 56 67  1  1  0  0  0
 67 68  1  0  0  0  0
 55 69  1  1  0  0  0
 69 70  1  0  0  0  0
 55 71  1  6  0  0  0
 29 72  1  6  0  0  0
 11 73  1  1  0  0  0
  1 74  1  6  0  0  0
M  END

     RDKit          3D

166173  0  0  0  0  0  0  0  0999 V2000
   -1.4173   -9.6787    0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5160   -8.3674    1.1906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7972   -7.5306    0.1282 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1460   -6.8592    0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0502   -5.6741    1.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9560   -4.7529    0.7071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8465   -3.6160    1.5054 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3089   -1.7179    1.5107 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.8535   -0.2902    1.6318 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.6305    1.2129    1.8709 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -9.5884    2.9005   -0.6622 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5260    3.8176   -0.2754 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1074    1.5331   -0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2577    1.3938    0.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2793    0.4645   -0.7855 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5416    0.3231   -1.5911 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.0236   -0.9309   -3.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2234   -1.4790   -2.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7728   -0.3164   -1.7278 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.3843    0.2120    0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9693    1.0380    2.0162 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4246    2.3446    1.8512 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3102    2.7159    2.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3873    2.2339   -1.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9126    0.7443   -1.8212 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6823   -0.5356   -0.5456 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282208442D          

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    4.3400   -0.9592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5828    0.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7393   -0.0848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4574    2.9931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4862    3.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1283    3.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205    0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6693    6.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2094   10.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  3  9  1  6  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  1  0  0  0
 14 17  1  6  0  0  0
 14 18  1  1  0  0  0
 12 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  1  6  0  0  0
 22 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  6  0  0  0
 27 29  1  1  0  0  0
 29 30  1  6  0  0  0
 31 30  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  6  0  0  0
 35 34  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 40  1  0  0  0  0
 38 41  1  1  0  0  0
 41 42  1  0  0  0  0
 37 43  1  6  0  0  0
 32 44  1  1  0  0  0
 31 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 31 49  1  0  0  0  0
 49 50  1  6  0  0  0
 48 51  1  1  0  0  0
 51 52  1  0  0  0  0
 46 53  1  1  0  0  0
 54 53  1  6  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 54 59  1  0  0  0  0
 58 60  1  6  0  0  0
 58 61  1  1  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 62 64  1  0  0  0  0
 61 65  1  6  0  0  0
 57 66  1  1  0  0  0
 56 67  1  1  0  0  0
 67 68  1  0  0  0  0
 55 69  1  1  0  0  0
 69 70  1  0  0  0  0
 55 71  1  6  0  0  0
 29 72  1  6  0  0  0
 11 73  1  1  0  0  0
  1 74  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0062072

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1CC[C@@H](O[C@H]2[C@H](C)[C@@]3(O[C@]2(C)[C@H]2CC[C@@H](O2)[C@@H]2CC[C@H](O2)[C@H]2O[C@@](C)(O)[C@@H](C)[C@H](O[C@@H]4CC[C@@H](OC)[C@H](C)O4)[C@H]2C)O[C@@H](C[C@H]2O[C@](O)([C@H](O)C(O)=O)[C@H](C)[C@H](OC)[C@]2(C)OC)C[C@@H](OC)[C@@H]3C)O[C@@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C54H92O20/c1-26-44(69-42-22-19-34(60-11)31(6)65-42)28(3)52(10,58)73-45(26)38-17-16-36(67-38)37-18-21-40(68-37)51(9)48(70-43-23-20-35(61-12)32(7)66-43)30(5)54(74-51)27(2)39(62-13)24-33(71-54)25-41-50(8,64-15)47(63-14)29(4)53(59,72-41)46(55)49(56)57/h26-48,55,58-59H,16-25H2,1-15H3,(H,56,57)/t26-,27+,28+,29-,30+,31+,32-,33-,34-,35+,36+,37-,38+,39-,40-,41-,42-,43-,44-,45+,46-,47+,48+,50-,51-,52-,53+,54-/m1/s1

> <INCHI_KEY>
XVIRILZYCSHFKJ-FTVNVTFUSA-N

> <FORMULA>
C54H92O20

> <MOLECULAR_WEIGHT>
1061.31

> <EXACT_MASS>
1060.618195362

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
166

> <JCHEM_AVERAGE_POLARIZABILITY>
117.1443418547636

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-hydroxy-2-[(2S,3R,4S,5R,6R)-2-hydroxy-6-{[(2R,3S,4S,5R,7R,9R,10S)-2-[(2R,2'S,5R,5'S)-5'-[(2S,3R,4R,5S,6R)-6-hydroxy-4-{[(2S,5R,6S)-5-methoxy-6-methyloxan-2-yl]oxy}-3,5,6-trimethyloxan-2-yl]-[2,2'-bioxolane]-5-yl]-9-methoxy-3-{[(2R,5S,6R)-5-methoxy-6-methyloxan-2-yl]oxy}-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl]methyl}-4,5-dimethoxy-3,5-dimethyloxan-2-yl]acetic acid

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
5.440112226666663

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.838162071004387

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4305739333756287

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6588139153922907

> <JCHEM_POLAR_SURFACE_AREA>
236.43999999999997

> <JCHEM_REFRACTIVITY>
262.2417

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-hydroxy[(2S,3R,4S,5R,6R)-2-hydroxy-6-{[(2R,3S,4S,5R,7R,9R,10S)-2-[(2R,2'S,5R,5'S)-5'-[(2S,3R,4R,5S,6R)-6-hydroxy-4-{[(2S,5R,6S)-5-methoxy-6-methyloxan-2-yl]oxy}-3,5,6-trimethyloxan-2-yl]-[2,2'-bioxolane]-5-yl]-9-methoxy-3-{[(2R,5S,6R)-5-methoxy-6-methyloxan-2-yl]oxy}-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl]methyl}-4,5-dimethoxy-3,5-dimethyloxan-2-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       2.980  18.526   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.300  17.020   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.155  15.989   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.691  16.465   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.371  17.972   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.515  19.002   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.195  20.508   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.339  21.539   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.476  14.483   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.331  13.453   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.651  11.946   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.507  10.916   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.958  11.392   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.278  12.898   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.133  13.928   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.454  15.435   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.794  12.631   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.348  14.006   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.827   9.409   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.234   8.783   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.073   7.252   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.567   6.931   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.203   8.265   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.060   5.524   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.566   5.204   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.727   3.673   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.320   3.046   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.710   4.191   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.465   2.016   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.246  -0.905   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.085  -2.437   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.322  -3.063   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.483  -4.595   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.763  -5.500   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.170  -4.874   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.331  -3.342   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.602  -7.031   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.848  -7.937   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.890  -5.221   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.941  -1.941   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       3.140   2.104   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       4.680   2.104   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.450   0.770   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.140  -0.564   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.820  -2.070   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       5.450  -1.897   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       6.990  -1.897   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.450   3.437   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.990   3.437   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       7.760   4.771   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       9.300   4.771   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      10.070   3.437   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       9.300   2.104   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       7.760   2.104   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      10.606   1.288   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       9.354   0.565   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       8.048  -0.251   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       8.101  -1.791   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       6.688   0.472   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      10.713  -0.158   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      11.610   3.437   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      10.070   6.105   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      11.610   6.105   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       6.454   5.587   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0       6.508   7.126   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       7.706   6.310   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -1.532   1.379   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       3.116  11.470   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       4.124  19.557   0.000  0.00  0.00           C+0
CONECT    1    2    6   74                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    3   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12   73                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   17   18                                             
CONECT   15   14   10   16                                                  
CONECT   16   15                                                            
CONECT   17   14                                                            
CONECT   18   14                                                            
CONECT   19   12   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22   19                                                       
CONECT   24   22   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27   24                                                       
CONECT   29   27   30   33   72                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   45   49                                             
CONECT   32   31   33   44                                                  
CONECT   33   32   29   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   43                                                  
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
CONECT   41   38   42                                                       
CONECT   42   41                                                            
CONECT   43   37                                                            
CONECT   44   32                                                            
CONECT   45   31   46                                                       
CONECT   46   45   47   53                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   51                                                  
CONECT   49   48   31   50                                                  
CONECT   50   49                                                            
CONECT   51   48   52                                                       
CONECT   52   51                                                            
CONECT   53   46   54                                                       
CONECT   54   53   55   59                                                  
CONECT   55   54   56   69   71                                             
CONECT   56   55   57   67                                                  
CONECT   57   56   58   66                                                  
CONECT   58   57   59   60   61                                             
CONECT   59   58   54                                                       
CONECT   60   58                                                            
CONECT   61   58   62   65                                                  
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62                                                            
CONECT   65   61                                                            
CONECT   66   57                                                            
CONECT   67   56   68                                                       
CONECT   68   67                                                            
CONECT   69   55   70                                                       
CONECT   70   69                                                            
CONECT   71   55                                                            
CONECT   72   29                                                            
CONECT   73   11                                                            
CONECT   74    1                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  162    0
END

View in JSmol

Synonyms

Value	Source
(2S)-2-Hydroxy-2-[(2S,3R,4S,5R,6R)-2-hydroxy-6-{[(2R,3S,4S,5R,7R,9R,10S)-2-[(2R,2's,5R,5's)-5'-[(2S,3R,4R,5S,6R)-6-hydroxy-4-{[(2S,5R,6S)-5-methoxy-6-methyloxan-2-yl]oxy}-3,5,6-trimethyloxan-2-yl]-[2,2'-bioxolane]-5-yl]-9-methoxy-3-{[(2R,5S,6R)-5-methoxy-6-methyloxan-2-yl]oxy}-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl]methyl}-4,5-dimethoxy-3,5-dimethyloxan-2-yl]acetate	Generator

Chemical Formula

C₅₄H₉₂O₂₀

Average Mass

1061.3100 Da

Monoisotopic Mass

1060.61820 Da

IUPAC Name

Traditional Name

(S)-hydroxy[(2S,3R,4S,5R,6R)-2-hydroxy-6-{[(2R,3S,4S,5R,7R,9R,10S)-2-[(2R,2'S,5R,5'S)-5'-[(2S,3R,4R,5S,6R)-6-hydroxy-4-{[(2S,5R,6S)-5-methoxy-6-methyloxan-2-yl]oxy}-3,5,6-trimethyloxan-2-yl]-[2,2'-bioxolane]-5-yl]-9-methoxy-3-{[(2R,5S,6R)-5-methoxy-6-methyloxan-2-yl]oxy}-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl]methyl}-4,5-dimethoxy-3,5-dimethyloxan-2-yl]acetic acid

CAS Registry Number

Not Available

SMILES

CO[C@H]1CC[C@@H](O[C@H]2[C@H](C)[C@@]3(O[C@]2(C)[C@H]2CC[C@@H](O2)[C@@H]2CC[C@H](O2)[C@H]2O[C@@](C)(O)[C@@H](C)[C@H](O[C@@H]4CC[C@@H](OC)[C@H](C)O4)[C@H]2C)O[C@@H](C[C@H]2O[C@](O)([C@H](O)C(O)=O)[C@H](C)[C@H](OC)[C@]2(C)OC)C[C@@H](OC)[C@@H]3C)O[C@@H]1C

InChI Identifier

InChI=1S/C54H92O20/c1-26-44(69-42-22-19-34(60-11)31(6)65-42)28(3)52(10,58)73-45(26)38-17-16-36(67-38)37-18-21-40(68-37)51(9)48(70-43-23-20-35(61-12)32(7)66-43)30(5)54(74-51)27(2)39(62-13)24-33(71-54)25-41-50(8,64-15)47(63-14)29(4)53(59,72-41)46(55)49(56)57/h26-48,55,58-59H,16-25H2,1-15H3,(H,56,57)/t26-,27+,28+,29-,30+,31+,32-,33-,34-,35+,36+,37-,38+,39-,40-,41-,42-,43-,44-,45+,46-,47+,48+,50-,51-,52-,53+,54-/m1/s1

InChI Key

XVIRILZYCSHFKJ-FTVNVTFUSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces hygroscopicus K-41 (FERM-P 1342)	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

C-glycosyl compounds

Alternative Parents

Substituents

C-glycosyl compound
Ketal
Oxane
Monosaccharide
Hydroxy acid
Alpha-hydroxy acid
Tetrahydrofuran
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.05	ALOGPS
logP	5.44	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	3.43	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	236.44 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	262.24 m³·mol⁻¹	ChemAxon
Polarizability	117.14 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162955731

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Antibiotic K 41B (NP0062072)

MOL for NP0062072 (Antibiotic K 41B)

3D MOL for NP0062072 (Antibiotic K 41B)

3D SDF for NP0062072 (Antibiotic K 41B)

3D-SDF for NP0062072 (Antibiotic K 41B)

PDB for NP0062072 (Antibiotic K 41B)

3D PDB for NP0062072 (Antibiotic K 41B)

SMILES for NP0062072 (Antibiotic K 41B)

INCHI for NP0062072 (Antibiotic K 41B)

Structure for NP0062072 (Antibiotic K 41B)

3D Structure for NP0062072 (Antibiotic K 41B)