NP-MRD: Showing NP-Card for 9-Hydroxybafilomycin D (NP0009595)

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Record Information

Version

2.0

Created at

2021-01-05 19:13:07 UTC

Updated at

2021-07-15 17:03:43 UTC

NP-MRD ID

NP0009595

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9-Hydroxybafilomycin D

Provided By

NPAtlas

Description

9-Hydroxybafilomycin D is found in Streptomyces. Based on a literature review very few articles have been published on (3E,5Z,7R,8S,9R,11Z,13Z,15S,16R)-16-[(2S,3R,4S,6E,8S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8,10-dihydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120333D          

100100  0  0  0  0            999 V2000
   -4.4411   -2.6267   -3.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2918   -3.3165   -2.8071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8857   -2.8520   -1.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7871   -3.0402   -0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9827   -2.8168    0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3260   -3.7738    1.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7311   -1.9321    1.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6235   -0.8831    0.9245 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0415   -1.3757    1.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3887    0.4029    1.6079 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3740    0.5669    2.6232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3494    1.6907    0.8892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2838    2.7280    1.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9018    2.3153    0.9269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8756    3.1696    1.9968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9825    1.1520    1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948    0.9118    2.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8062    0.3072    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3765    0.3541   -1.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7760    0.7639   -2.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3213    1.2451   -2.3377 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1906    2.1203   -3.3420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9341    3.4180   -2.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5005   -0.0482   -2.4235 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9862    0.2265   -2.2945 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4855    1.0993   -3.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3383    0.5876   -0.8887 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9470   -0.5320   -0.0934 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654    0.8015   -0.5681 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4631    1.9028   -1.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720   -0.4178   -0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0890   -1.5392   -0.7525 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0027   -0.3195   -0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7704   -1.3852   -0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1848   -1.4400    0.1320 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4448   -2.5505    1.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9038   -0.2209    0.5491 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3022   -0.6810    0.6049 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7345    0.1912    1.9994 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5562    1.4792    2.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3849    0.4134    2.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9841   -1.0829   -1.7076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5364   -2.3019   -1.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5830   -3.2625   -1.6570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7404   -2.9778   -4.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1818   -1.5350   -3.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2824   -2.6499   -2.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6513   -3.6787   -0.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8833   -3.8060    2.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3230   -3.4147    2.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698   -4.8232    1.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7038   -1.9255    2.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7791   -0.9358   -0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8005   -0.6411    1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1486   -2.3677    0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9579   -1.5423    2.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4528    0.3513    2.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1552    0.0857    3.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5476    1.5353   -0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6719    3.3663    0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8197    3.4216    2.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1788    2.2202    1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7983    2.8518   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9428    4.1033    1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5660    1.4699    3.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1287    1.2705    2.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1388   -0.1466    2.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2030   -0.5767    0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3755   -0.0592   -1.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3301    0.7703   -3.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696    1.6830   -1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210    3.5190   -2.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029    4.0850   -3.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463    3.8287   -2.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6015   -0.2877   -3.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646   -0.7882   -2.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770    0.6701   -3.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6692    2.1391   -3.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6935    1.0756   -4.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7502    1.4282   -0.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4334   -0.4730    0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7639    1.1617    0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8675    2.8539   -1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8305    1.6227   -2.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4132    2.2143   -0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4745    0.6425   -0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2601   -2.3571   -0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7344   -1.8160   -0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3010   -2.2476    2.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4175   -3.0208    0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6617   -3.3338    0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8934    0.6317   -0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3574   -1.2764    1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2824   -0.5424    2.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0563    2.3499    1.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5535    1.3834    1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7292    1.6843    3.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4752    0.6415    3.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9297    1.3346    2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7226   -0.4779    2.5117 H   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
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 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  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
 21 24  1  0  0  0  0
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 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
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 43 44  2  0  0  0  0
 43  3  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  4 48  1  0  0  0  0
  6 49  1  0  0  0  0
  6 50  1  0  0  0  0
  6 51  1  0  0  0  0
  7 52  1  0  0  0  0
  8 53  1  6  0  0  0
  9 54  1  0  0  0  0
  9 55  1  0  0  0  0
  9 56  1  0  0  0  0
 10 57  1  1  0  0  0
 11 58  1  0  0  0  0
 12 59  1  6  0  0  0
 13 60  1  0  0  0  0
 13 61  1  0  0  0  0
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 41100  1  0  0  0  0
M  END

     RDKit          3D

100100  0  0  0  0  0  0  0  0999 V2000
   -4.4411   -2.6267   -3.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2918   -3.3165   -2.8071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8857   -2.8520   -1.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9827   -2.8168    0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3260   -3.7738    1.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7311   -1.9321    1.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6235   -0.8831    0.9245 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0415   -1.3757    1.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3887    0.4029    1.6079 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3740    0.5669    2.6232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3494    1.6907    0.8892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2838    2.7280    1.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9018    2.3153    0.9269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8756    3.1696    1.9968 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4448   -2.5505    1.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9038   -0.2209    0.5491 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.5562    1.4792    2.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3849    0.4134    2.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9841   -1.0829   -1.7076 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012120333D          

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 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 24 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43  3  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  4 48  1  0  0  0  0
  6 49  1  0  0  0  0
  6 50  1  0  0  0  0
  6 51  1  0  0  0  0
  7 52  1  0  0  0  0
  8 53  1  6  0  0  0
  9 54  1  0  0  0  0
  9 55  1  0  0  0  0
  9 56  1  0  0  0  0
 10 57  1  1  0  0  0
 11 58  1  0  0  0  0
 12 59  1  6  0  0  0
 13 60  1  0  0  0  0
 13 61  1  0  0  0  0
 13 62  1  0  0  0  0
 14 63  1  6  0  0  0
 15 64  1  0  0  0  0
 17 65  1  0  0  0  0
 17 66  1  0  0  0  0
 17 67  1  0  0  0  0
 18 68  1  0  0  0  0
 19 69  1  0  0  0  0
 20 70  1  0  0  0  0
 21 71  1  1  0  0  0
 23 72  1  0  0  0  0
 23 73  1  0  0  0  0
 23 74  1  0  0  0  0
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 26 78  1  0  0  0  0
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 27 80  1  1  0  0  0
 28 81  1  0  0  0  0
 29 82  1  1  0  0  0
 30 83  1  0  0  0  0
 30 84  1  0  0  0  0
 30 85  1  0  0  0  0
 33 86  1  0  0  0  0
 34 87  1  0  0  0  0
 35 88  1  6  0  0  0
 36 89  1  0  0  0  0
 36 90  1  0  0  0  0
 36 91  1  0  0  0  0
 37 92  1  6  0  0  0
 38 93  1  0  0  0  0
 39 94  1  1  0  0  0
 40 95  1  0  0  0  0
 40 96  1  0  0  0  0
 40 97  1  0  0  0  0
 41 98  1  0  0  0  0
 41 99  1  0  0  0  0
 41100  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009595

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])([C@]([H])(C(\[H])=C(/[H])C(=O)[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]1([H])OC(=O)\C(OC([H])([H])[H])=C(\[H])/C(=C([H])\[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])\C(=C(\[H])/C(/[H])=C([H])\[C@]1([H])OC([H])([H])[H])C([H])([H])[H])/C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H56O9/c1-19(2)30(37)22(5)15-16-27(36)24(7)33(40)26(9)34-28(42-10)14-12-13-21(4)31(38)25(8)32(39)23(6)17-20(3)18-29(43-11)35(41)44-34/h12-19,22-26,28,30-34,37-40H,1-11H3/b14-12-,16-15+,20-17-,21-13-,29-18+/t22-,23+,24+,25-,26-,28-,30+,31-,32-,33-,34+/m0/s1

> <INCHI_KEY>
VNRGJWFVHIBRFT-DJCIGRFZSA-N

> <FORMULA>
C35H56O9

> <MOLECULAR_WEIGHT>
620.824

> <EXACT_MASS>
620.392433383

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
69.61613826339777

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E,5Z,7R,8S,9R,10R,11Z,13Z,15S,16R)-16-[(2S,3R,4S,6E,8S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8,10-dihydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
4.520378261666666

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.456160692896102

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.933096630324805

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8687034299167619

> <JCHEM_POLAR_SURFACE_AREA>
142.75

> <JCHEM_REFRACTIVITY>
177.19390000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E,5Z,7R,8S,9R,10R,11Z,13Z,15S,16R)-16-[(2S,3R,4S,6E,8S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8,10-dihydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

100100  0  0  0  0  0  0  0  0999 V2000
   -4.4411   -2.6267   -3.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2918   -3.3165   -2.8071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8857   -2.8520   -1.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7871   -3.0402   -0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9827   -2.8168    0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3260   -3.7738    1.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7311   -1.9321    1.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6235   -0.8831    0.9245 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0415   -1.3757    1.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3887    0.4029    1.6079 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3740    0.5669    2.6232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3494    1.6907    0.8892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2838    2.7280    1.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9018    2.3153    0.9269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8756    3.1696    1.9968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9825    1.1520    1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948    0.9118    2.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8062    0.3072    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3765    0.3541   -1.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7760    0.7639   -2.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3213    1.2451   -2.3377 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1906    2.1203   -3.3420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9341    3.4180   -2.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5005   -0.0482   -2.4235 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9862    0.2265   -2.2945 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4855    1.0993   -3.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3383    0.5876   -0.8887 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9470   -0.5320   -0.0934 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654    0.8015   -0.5681 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4631    1.9028   -1.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720   -0.4178   -0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0890   -1.5392   -0.7525 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0027   -0.3195   -0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7704   -1.3852   -0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1848   -1.4400    0.1320 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4448   -2.5505    1.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9038   -0.2209    0.5491 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3022   -0.6810    0.6049 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7345    0.1912    1.9994 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5562    1.4792    2.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3849    0.4134    2.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9841   -1.0829   -1.7076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5364   -2.3019   -1.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5830   -3.2625   -1.6570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7404   -2.9778   -4.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1818   -1.5350   -3.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2824   -2.6499   -2.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3698   -4.8232    1.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7038   -1.9255    2.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7791   -0.9358   -0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8005   -0.6411    1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1486   -2.3677    0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9579   -1.5423    2.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4528    0.3513    2.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1552    0.0857    3.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5476    1.5353   -0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6719    3.3663    0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8197    3.4216    2.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1788    2.2202    1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7983    2.8518   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9428    4.1033    1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5660    1.4699    3.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1287    1.2705    2.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1388   -0.1466    2.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2030   -0.5767    0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3755   -0.0592   -1.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3301    0.7703   -3.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696    1.6830   -1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210    3.5190   -2.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029    4.0850   -3.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463    3.8287   -2.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6015   -0.2877   -3.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646   -0.7882   -2.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770    0.6701   -3.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6692    2.1391   -3.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6935    1.0756   -4.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7502    1.4282   -0.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4334   -0.4730    0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8675    2.8539   -1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8305    1.6227   -2.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4132    2.2143   -0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4745    0.6425   -0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2601   -2.3571   -0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7344   -1.8160   -0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3010   -2.2476    2.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4175   -3.0208    0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6617   -3.3338    0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8934    0.6317   -0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3574   -1.2764    1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2824   -0.5424    2.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0563    2.3499    1.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5535    1.3834    1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7292    1.6843    3.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4752    0.6415    3.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9297    1.3346    2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7226   -0.4779    2.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 24 42  1  0
 42 43  1  0
 43 44  2  0
 43  3  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  6 49  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  0
  8 53  1  6
  9 54  1  0
  9 55  1  0
  9 56  1  0
 10 57  1  1
 11 58  1  0
 12 59  1  6
 13 60  1  0
 13 61  1  0
 13 62  1  0
 14 63  1  6
 15 64  1  0
 17 65  1  0
 17 66  1  0
 17 67  1  0
 18 68  1  0
 19 69  1  0
 20 70  1  0
 21 71  1  1
 23 72  1  0
 23 73  1  0
 23 74  1  0
 24 75  1  6
 25 76  1  6
 26 77  1  0
 26 78  1  0
 26 79  1  0
 27 80  1  1
 28 81  1  0
 29 82  1  1
 30 83  1  0
 30 84  1  0
 30 85  1  0
 33 86  1  0
 34 87  1  0
 35 88  1  6
 36 89  1  0
 36 90  1  0
 36 91  1  0
 37 92  1  6
 38 93  1  0
 39 94  1  1
 40 95  1  0
 40 96  1  0
 40 97  1  0
 41 98  1  0
 41 99  1  0
 41100  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -4.441  -2.627  -3.290  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.292  -3.317  -2.807  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.886  -2.852  -1.483  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.787  -3.040  -0.525  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.983  -2.817   0.879  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.326  -3.774   1.899  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.731  -1.932   1.517  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.624  -0.883   0.925  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.042  -1.376   1.420  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.389   0.403   1.608  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.374   0.567   2.623  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.349   1.691   0.889  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.284   2.728   1.412  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.902   2.315   0.927  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.876   3.170   1.997  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.982   1.152   1.094  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.195   0.912   2.326  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.806   0.307   0.085  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.377   0.354  -1.212  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.776   0.764  -2.316  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.321   1.245  -2.338  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.191   2.120  -3.342  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.934   3.418  -2.894  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.500  -0.048  -2.424  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.986   0.227  -2.295  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.486   1.099  -3.376  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.338   0.588  -0.889  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.947  -0.532  -0.093  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.765   0.802  -0.568  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.463   1.903  -1.312  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.572  -0.418  -0.530  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.089  -1.539  -0.753  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.003  -0.320  -0.216  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.770  -1.385  -0.167  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.185  -1.440   0.132  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.445  -2.551   1.146  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.904  -0.221   0.549  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.302  -0.681   0.605  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.734   0.191   1.999  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.556   1.479   2.173  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.385   0.413   2.522  0.00  0.00           C+0
HETATM   42  O   UNK     0      -0.984  -1.083  -1.708  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.536  -2.302  -1.615  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.583  -3.263  -1.657  0.00  0.00           O+0
HETATM   45  H   UNK     0      -4.740  -2.978  -4.283  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.182  -1.535  -3.420  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.282  -2.650  -2.598  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.651  -3.679  -0.966  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.883  -3.806   2.855  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.323  -3.415   2.182  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.370  -4.823   1.550  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.704  -1.926   2.639  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.779  -0.936  -0.127  0.00  0.00           H+0
HETATM   54  H   UNK     0      -7.801  -0.641   1.158  0.00  0.00           H+0
HETATM   55  H   UNK     0      -7.149  -2.368   0.937  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.958  -1.542   2.507  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.453   0.351   2.249  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.155   0.086   3.436  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.548   1.535  -0.182  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.672   3.366   0.592  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.820   3.422   2.143  0.00  0.00           H+0
HETATM   62  H   UNK     0      -7.179   2.220   1.861  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.798   2.852  -0.013  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.943   4.103   1.726  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.566   1.470   3.205  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.129   1.270   2.197  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.139  -0.147   2.598  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.203  -0.577   0.471  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.375  -0.059  -1.472  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.330   0.770  -3.264  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.170   1.683  -1.367  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.021   3.519  -2.292  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.803   4.085  -3.778  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.846   3.829  -2.369  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.602  -0.288  -3.538  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.465  -0.788  -2.467  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.377   0.670  -3.920  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.669   2.139  -3.188  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.694   1.076  -4.194  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.750   1.428  -0.468  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.433  -0.473   0.782  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.764   1.162   0.518  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.868   2.854  -1.296  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.830   1.623  -2.314  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.413   2.214  -0.770  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.474   0.643  -0.054  0.00  0.00           H+0
HETATM   87  H   UNK     0       5.260  -2.357  -0.381  0.00  0.00           H+0
HETATM   88  H   UNK     0       7.734  -1.816  -0.800  0.00  0.00           H+0
HETATM   89  H   UNK     0       7.301  -2.248   2.179  0.00  0.00           H+0
HETATM   90  H   UNK     0       8.418  -3.021   0.929  0.00  0.00           H+0
HETATM   91  H   UNK     0       6.662  -3.334   0.939  0.00  0.00           H+0
HETATM   92  H   UNK     0       7.893   0.632  -0.088  0.00  0.00           H+0
HETATM   93  H   UNK     0       9.357  -1.276   1.384  0.00  0.00           H+0
HETATM   94  H   UNK     0       8.282  -0.542   2.671  0.00  0.00           H+0
HETATM   95  H   UNK     0       8.056   2.350   1.736  0.00  0.00           H+0
HETATM   96  H   UNK     0       9.553   1.383   1.707  0.00  0.00           H+0
HETATM   97  H   UNK     0       8.729   1.684   3.256  0.00  0.00           H+0
HETATM   98  H   UNK     0       6.475   0.642   3.642  0.00  0.00           H+0
HETATM   99  H   UNK     0       5.930   1.335   2.124  0.00  0.00           H+0
HETATM  100  H   UNK     0       5.723  -0.478   2.512  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   43                                                  
CONECT    4    3    5   48                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   49   50   51                                             
CONECT    7    5    8   52                                                  
CONECT    8    7    9   10   53                                             
CONECT    9    8   54   55   56                                             
CONECT   10    8   11   12   57                                             
CONECT   11   10   58                                                       
CONECT   12   10   13   14   59                                             
CONECT   13   12   60   61   62                                             
CONECT   14   12   15   16   63                                             
CONECT   15   14   64                                                       
CONECT   16   14   17   18                                                  
CONECT   17   16   65   66   67                                             
CONECT   18   16   19   68                                                  
CONECT   19   18   20   69                                                  
CONECT   20   19   21   70                                                  
CONECT   21   20   22   24   71                                             
CONECT   22   21   23                                                       
CONECT   23   22   72   73   74                                             
CONECT   24   21   25   42   75                                             
CONECT   25   24   26   27   76                                             
CONECT   26   25   77   78   79                                             
CONECT   27   25   28   29   80                                             
CONECT   28   27   81                                                       
CONECT   29   27   30   31   82                                             
CONECT   30   29   83   84   85                                             
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   86                                                  
CONECT   34   33   35   87                                                  
CONECT   35   34   36   37   88                                             
CONECT   36   35   89   90   91                                             
CONECT   37   35   38   39   92                                             
CONECT   38   37   93                                                       
CONECT   39   37   40   41   94                                             
CONECT   40   39   95   96   97                                             
CONECT   41   39   98   99  100                                             
CONECT   42   24   43                                                       
CONECT   43   42   44    3                                                  
CONECT   44   43                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    4                                                            
CONECT   49    6                                                            
CONECT   50    6                                                            
CONECT   51    6                                                            
CONECT   52    7                                                            
CONECT   53    8                                                            
CONECT   54    9                                                            
CONECT   55    9                                                            
CONECT   56    9                                                            
CONECT   57   10                                                            
CONECT   58   11                                                            
CONECT   59   12                                                            
CONECT   60   13                                                            
CONECT   61   13                                                            
CONECT   62   13                                                            
CONECT   63   14                                                            
CONECT   64   15                                                            
CONECT   65   17                                                            
CONECT   66   17                                                            
CONECT   67   17                                                            
CONECT   68   18                                                            
CONECT   69   19                                                            
CONECT   70   20                                                            
CONECT   71   21                                                            
CONECT   72   23                                                            
CONECT   73   23                                                            
CONECT   74   23                                                            
CONECT   75   24                                                            
CONECT   76   25                                                            
CONECT   77   26                                                            
CONECT   78   26                                                            
CONECT   79   26                                                            
CONECT   80   27                                                            
CONECT   81   28                                                            
CONECT   82   29                                                            
CONECT   83   30                                                            
CONECT   84   30                                                            
CONECT   85   30                                                            
CONECT   86   33                                                            
CONECT   87   34                                                            
CONECT   88   35                                                            
CONECT   89   36                                                            
CONECT   90   36                                                            
CONECT   91   36                                                            
CONECT   92   37                                                            
CONECT   93   38                                                            
CONECT   94   39                                                            
CONECT   95   40                                                            
CONECT   96   40                                                            
CONECT   97   40                                                            
CONECT   98   41                                                            
CONECT   99   41                                                            
CONECT  100   41                                                            
MASTER        0    0    0    0    0    0    0    0  100    0  200    0
END

RDKit          3D

100100  0  0  0  0  0  0  0  0999 V2000
   -4.4411   -2.6267   -3.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2918   -3.3165   -2.8071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8857   -2.8520   -1.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7871   -3.0402   -0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9827   -2.8168    0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3260   -3.7738    1.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7311   -1.9321    1.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6235   -0.8831    0.9245 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0415   -1.3757    1.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3887    0.4029    1.6079 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3740    0.5669    2.6232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3494    1.6907    0.8892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2838    2.7280    1.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9018    2.3153    0.9269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8756    3.1696    1.9968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9825    1.1520    1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948    0.9118    2.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8062    0.3072    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3765    0.3541   -1.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7760    0.7639   -2.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3213    1.2451   -2.3377 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1906    2.1203   -3.3420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9341    3.4180   -2.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5005   -0.0482   -2.4235 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9862    0.2265   -2.2945 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4855    1.0993   -3.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3383    0.5876   -0.8887 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9470   -0.5320   -0.0934 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654    0.8015   -0.5681 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4631    1.9028   -1.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720   -0.4178   -0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0890   -1.5392   -0.7525 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0027   -0.3195   -0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7704   -1.3852   -0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1848   -1.4400    0.1320 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4448   -2.5505    1.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9038   -0.2209    0.5491 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3022   -0.6810    0.6049 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7345    0.1912    1.9994 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5562    1.4792    2.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3849    0.4134    2.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9841   -1.0829   -1.7076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5364   -2.3019   -1.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5830   -3.2625   -1.6570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7404   -2.9778   -4.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1818   -1.5350   -3.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2824   -2.6499   -2.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6513   -3.6787   -0.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8833   -3.8060    2.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3230   -3.4147    2.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698   -4.8232    1.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7038   -1.9255    2.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7791   -0.9358   -0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8005   -0.6411    1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1486   -2.3677    0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9579   -1.5423    2.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4528    0.3513    2.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1552    0.0857    3.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5476    1.5353   -0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6719    3.3663    0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8197    3.4216    2.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1788    2.2202    1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7983    2.8518   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9428    4.1033    1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5660    1.4699    3.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1287    1.2705    2.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1388   -0.1466    2.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2030   -0.5767    0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3755   -0.0592   -1.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3301    0.7703   -3.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696    1.6830   -1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210    3.5190   -2.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029    4.0850   -3.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6015   -0.2877   -3.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646   -0.7882   -2.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770    0.6701   -3.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6692    2.1391   -3.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6935    1.0756   -4.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7502    1.4282   -0.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4334   -0.4730    0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7639    1.1617    0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8675    2.8539   -1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8305    1.6227   -2.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4132    2.2143   -0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4745    0.6425   -0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2601   -2.3571   -0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7344   -1.8160   -0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3010   -2.2476    2.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4175   -3.0208    0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6617   -3.3338    0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8934    0.6317   -0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3574   -1.2764    1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2824   -0.5424    2.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0563    2.3499    1.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5535    1.3834    1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7292    1.6843    3.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4752    0.6415    3.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9297    1.3346    2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7226   -0.4779    2.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
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 41100  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₅H₅₆O₉

Average Mass

620.8240 Da

Monoisotopic Mass

620.39243 Da

IUPAC Name

(3E,5Z,7R,8S,9R,10R,11Z,13Z,15S,16R)-16-[(2S,3R,4S,6E,8S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8,10-dihydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1\C=C/C=C(C)\C(O)[C@H](C)[C@@H](O)[C@H](C)\C=C(\C)/C=C(OC)\C(=O)O[C@@H]1[C@@H](C)[C@@H](O)[C@H](C)C(=O)\C=C\[C@H](C)[C@H](O)C(C)C

InChI Identifier

InChI=1S/C35H56O9/c1-19(2)30(37)22(5)15-16-27(36)24(7)33(40)26(9)34-28(42-10)14-12-13-21(4)31(38)25(8)32(39)23(6)17-20(3)18-29(43-11)35(41)44-34/h12-19,22-26,28,30-34,37-40H,1-11H3/b14-12-,16-15+,20-17-,21-13-,29-18+/t22-,23+,24+,25-,26-,28-,30+,31?,32-,33-,34+/m0/s1

InChI Key

VNRGJWFVHIBRFT-DJCIGRFZSA-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	NPAtlas	21102599

Chemical Taxonomy

Classification

Not classified

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	3.87	ALOGPS
logP	4.52	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	13.93	ChemAxon
pKa (Strongest Basic)	-0.87	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.75 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	177.19 m³·mol⁻¹	ChemAxon
Polarizability	69.62 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA016963

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78438301

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587816

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 9-Hydroxybafilomycin D (NP0009595)

MOL for NP0009595 (9-Hydroxybafilomycin D)

3D MOL for NP0009595 (9-Hydroxybafilomycin D)

3D SDF for NP0009595 (9-Hydroxybafilomycin D)

3D-SDF for NP0009595 (9-Hydroxybafilomycin D)

PDB for NP0009595 (9-Hydroxybafilomycin D)

3D PDB for NP0009595 (9-Hydroxybafilomycin D)

SMILES for NP0009595 (9-Hydroxybafilomycin D)

INCHI for NP0009595 (9-Hydroxybafilomycin D)

Structure for NP0009595 (9-Hydroxybafilomycin D)

3D Structure for NP0009595 (9-Hydroxybafilomycin D)