NP-MRD: Showing NP-Card for Chalcomycin. Aldgamycin D. (NP0025550)

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Record Information

Version

1.0

Created at

2021-06-19 17:38:39 UTC

Updated at

2021-06-29 23:50:35 UTC

NP-MRD ID

NP0025550

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chalcomycin. Aldgamycin D.

Provided By

JEOL Database JEOL Logo

Description

Chalcomycin. Aldgamycin D. is found in Nocardia asteroides. It was first documented in 2001 (Morisaki, N., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119383D          

105108  0  0  0  0            999 V2000
    3.8236    3.5233    5.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0518    2.7056    4.9050 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1844    3.0557    3.5160 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5312    2.6238    2.9435 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5499    2.8511    1.4349 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8590    2.3688    0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    2.1196    0.8199 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1962    2.5416    1.2428 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2003    1.7391    0.5930 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727    1.9945   -0.8163 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2928    2.7152   -1.0719 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3165    4.1113   -0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6236    2.8601   -2.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8214    2.7878   -3.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1520    2.5840   -2.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1540    3.1436   -2.9605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0888    1.7117   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2555    1.6029   -0.6626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1476    2.7257    0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2374    0.1527   -0.0942 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0058    0.0010    1.2304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2300    0.5964    2.2719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7863    0.3917    3.5727 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0227    1.1081    3.6426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6734    0.9890    4.9094 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9900    1.7542    4.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7790    1.5427    6.0334 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4052    1.3693    7.3092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4254    0.8124    6.0281 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7198   -0.5489    6.4322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716   -1.3136    6.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7883    0.9373    4.6272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5012    0.2921    4.6517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6757    0.5904    3.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7313   -0.8124   -1.1700 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6014   -1.8573   -0.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3317   -2.2799   -1.2267 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2588   -2.7777   -0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9370   -2.7780   -0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3389   -2.2663   -1.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0024   -2.2026   -2.9041 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1267   -1.7613   -1.8544 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0653   -2.8256   -1.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5034   -1.5568   -3.2257 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1765   -0.4142   -1.0973 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2205    0.6309   -1.5674 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6541    0.1086   -1.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0358    2.3648    2.7657 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7956    2.9255    3.2345 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8926    3.3541    5.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5777    3.2497    6.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5812    4.5803    5.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0600    4.1432    3.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3497    3.1748    3.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6918    1.5629    3.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4275    3.9171    1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.5227   -0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7158    2.9015    1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9964    1.2941    0.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0424    3.5934    0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8783    2.6577   -1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596    2.1413   -0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2386    4.0473    0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2564    4.6308   -0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062    4.7343   -0.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2281    3.0980   -3.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8832    2.9925   -4.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1720    1.7520   -1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2341    2.6266    0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0157    2.7560    1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0813    3.7001   -0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1837   -0.0854    0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9928    0.4725    1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1435   -1.0549    1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9515   -0.6832    3.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9185   -0.0658    5.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5695    1.6712    5.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8126    2.8147    4.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5978    1.3688    3.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6092    2.6154    5.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2633    0.4291    7.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7729    1.2494    6.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9063   -2.1671    7.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0914   -1.7100    5.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8638   -0.7324    7.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6208    2.0067    4.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9290   -0.0583    2.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410    0.3731    3.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7440    1.6439    3.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9589   -0.3430   -2.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3687   -2.7665   -2.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5939   -3.1742    0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2554   -3.1367    0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9942   -2.9028   -0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1098   -2.6357   -1.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273   -3.8105   -1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328   -1.4462   -3.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2864   -0.6052   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8103    0.0511   -1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0693    0.8225   -2.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8381   -0.2878   -0.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3827    0.9024   -1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8622   -0.6808   -2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080    1.2966    3.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8282    2.8226    4.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 18  1  0  0  0  0
 11 12  1  0  0  0  0
 40 41  2  0  0  0  0
 37 91  1  6  0  0  0
 18 19  1  0  0  0  0
 21 22  1  0  0  0  0
 23 32  1  0  0  0  0
 18 17  1  0  0  0  0
 39 38  2  0  0  0  0
 17 15  1  0  0  0  0
 40 42  1  0  0  0  0
 15 14  1  0  0  0  0
 23 24  1  0  0  0  0
 32 29  1  0  0  0  0
 29 27  1  0  0  0  0
 27 25  1  0  0  0  0
 25 24  1  0  0  0  0
 38 37  1  0  0  0  0
 10  9  1  0  0  0  0
 15 16  2  0  0  0  0
  8  9  1  0  0  0  0
  8  7  1  0  0  0  0
 46 47  1  0  0  0  0
 14 13  2  0  0  0  0
 37 35  1  0  0  0  0
 13 11  1  0  0  0  0
 46 45  1  0  0  0  0
  8 48  1  0  0  0  0
  7  5  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  1  0  0  0  0
  3 48  1  0  0  0  0
 11 10  1  0  0  0  0
  5  6  1  0  0  0  0
 35 20  1  0  0  0  0
  3  2  1  0  0  0  0
 10 46  1  0  0  0  0
 48 49  1  0  0  0  0
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  2  1  1  0  0  0  0
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 25 26  1  0  0  0  0
 20 21  1  0  0  0  0
 27 28  1  0  0  0  0
 35 36  1  0  0  0  0
 29 30  1  0  0  0  0
 37 36  1  0  0  0  0
 32 33  1  0  0  0  0
 40 39  1  0  0  0  0
 33 34  1  0  0  0  0
 42 44  1  6  0  0  0
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 23 22  1  0  0  0  0
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 47101  1  0  0  0  0
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 47103  1  0  0  0  0
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M  END

     RDKit          3D

105108  0  0  0  0  0  0  0  0999 V2000
    3.8236    3.5233    5.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0518    2.7056    4.9050 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1844    3.0557    3.5160 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5312    2.6238    2.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5499    2.8511    1.4349 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8590    2.3688    0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    2.1196    0.8199 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1962    2.5416    1.2428 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2003    1.7391    0.5930 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727    1.9945   -0.8163 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2928    2.7152   -1.0719 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3165    4.1113   -0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6236    2.8601   -2.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8214    2.7878   -3.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1520    2.5840   -2.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1540    3.1436   -2.9605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0888    1.7117   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2555    1.6029   -0.6626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1476    2.7257    0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2374    0.1527   -0.0942 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0058    0.0010    1.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2300    0.5964    2.2719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7863    0.3917    3.5727 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0227    1.1081    3.6426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6734    0.9890    4.9094 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9900    1.7542    4.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7790    1.5427    6.0334 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4052    1.3693    7.3092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4254    0.8124    6.0281 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7198   -0.5489    6.4322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716   -1.3136    6.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7883    0.9373    4.6272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5012    0.2921    4.6517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6757    0.5904    3.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7313   -0.8124   -1.1700 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6014   -1.8573   -0.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3317   -2.2799   -1.2267 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2588   -2.7777   -0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9370   -2.7780   -0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192119383D          

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M  END
> <DATABASE_ID>
NP0025550

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]([H])(O[C@]2([H])[C@]([H])(\C([H])=C([H])/C(=O)O[C@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])[C@@]3([H])OC([H])([H])[H])[C@]3([H])O[C@]3([H])\C([H])=C([H])/C(=O)[C@](O[H])(C([H])([H])[H])C([H])([H])[C@]2([H])C([H])([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])C([H])([H])[C@]1([H])OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H56O14/c1-17-10-13-26(37)46-20(4)22(16-44-34-32(43-9)31(42-8)27(38)21(5)47-34)30-23(48-30)11-12-25(36)35(6,40)15-18(2)29(17)49-33-28(39)24(41-7)14-19(3)45-33/h10-13,17-24,27-34,38-40H,14-16H2,1-9H3/b12-11-,13-10-/t17-,18-,19+,20+,21+,22+,23+,24-,27+,28+,29+,30-,31+,32+,33-,34+,35-/m0/s1

> <INCHI_KEY>
KLGADJPDTCIJLO-UJXXBQPBSA-N

> <FORMULA>
C35H56O14

> <MOLECULAR_WEIGHT>
700.819

> <EXACT_MASS>
700.367006483

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
73.63276108763876

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,6Z,8S,9S,10S,12S,14Z,16R)-12-hydroxy-2-({[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-9-{[(2S,3R,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
2.6698131436666683

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.986775963458786

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.314209169541527

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5601831667877404

> <JCHEM_POLAR_SURFACE_AREA>
181.20000000000002

> <JCHEM_REFRACTIVITY>
175.18740000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,6Z,8S,9S,10S,12S,14Z,16R)-12-hydroxy-2-({[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-9-{[(2S,3R,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

105108  0  0  0  0  0  0  0  0999 V2000
    3.8236    3.5233    5.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0518    2.7056    4.9050 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1844    3.0557    3.5160 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5312    2.6238    2.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5499    2.8511    1.4349 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8590    2.3688    0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    2.1196    0.8199 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1962    2.5416    1.2428 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2003    1.7391    0.5930 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727    1.9945   -0.8163 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2928    2.7152   -1.0719 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3165    4.1113   -0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6236    2.8601   -2.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8214    2.7878   -3.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1520    2.5840   -2.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0653   -2.8256   -1.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5034   -1.5568   -3.2257 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1765   -0.4142   -1.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    0.6309   -1.5674 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6541    0.1086   -1.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0358    2.3648    2.7657 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7956    2.9255    3.2345 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8926    3.3541    5.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0600    4.1432    3.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
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 42 43  1  0
 25 26  1  0
 20 21  1  0
 27 28  1  0
 35 36  1  0
 29 30  1  0
 37 36  1  0
 32 33  1  0
 40 39  1  0
 33 34  1  0
 42 44  1  6
 30 31  1  0
 23 22  1  0
 39 93  1  0
 47101  1  0
 47102  1  0
 47103  1  0
 45 98  1  0
 45 99  1  0
 38 92  1  0
 35 90  1  6
 20 72  1  1
 21 73  1  0
 21 74  1  0
 18 68  1  6
 19 69  1  0
 19 70  1  0
 19 71  1  0
 14 67  1  0
 13 66  1  0
 11 62  1  1
 10 61  1  6
 46100  1  6
 43 94  1  0
 43 95  1  0
 43 96  1  0
 44 97  1  0
 12 63  1  0
 12 64  1  0
 12 65  1  0
 23 75  1  1
 32 86  1  6
 29 82  1  1
 27 80  1  6
 25 76  1  1
  8 60  1  1
  5 56  1  1
  4 54  1  0
  4 55  1  0
  3 53  1  1
 48104  1  6
  6 57  1  0
  6 58  1  0
  6 59  1  0
 49105  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
 26 77  1  0
 26 78  1  0
 26 79  1  0
 28 81  1  0
 34 87  1  0
 34 88  1  0
 34 89  1  0
 31 83  1  0
 31 84  1  0
 31 85  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       3.824   3.523   5.776  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.052   2.706   4.905  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.184   3.056   3.516  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.531   2.624   2.943  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.550   2.851   1.435  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.859   2.369   0.825  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.493   2.120   0.820  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.196   2.542   1.243  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.200   1.739   0.593  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.073   1.994  -0.816  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.293   2.715  -1.072  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.317   4.111  -0.435  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.624   2.860  -2.547  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.821   2.788  -3.156  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.152   2.584  -2.544  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.154   3.144  -2.961  0.00  0.00           O+0
HETATM   17  O   UNK     0      -3.089   1.712  -1.519  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.255   1.603  -0.663  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.148   2.726   0.369  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.237   0.153  -0.094  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.006   0.001   1.230  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.230   0.596   2.272  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.786   0.392   3.573  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.023   1.108   3.643  0.00  0.00           O+0
HETATM   25  C   UNK     0      -6.673   0.989   4.909  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.990   1.754   4.820  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.779   1.543   6.033  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.405   1.369   7.309  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.425   0.812   6.028  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.720  -0.549   6.432  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.572  -1.314   6.779  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.788   0.937   4.627  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.501   0.292   4.652  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.676   0.590   3.531  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.731  -0.812  -1.170  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.601  -1.857  -0.714  0.00  0.00           O+0
HETATM   37  C   UNK     0      -4.332  -2.280  -1.227  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.259  -2.778  -0.359  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.937  -2.778  -0.596  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.339  -2.266  -1.865  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.002  -2.203  -2.904  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.127  -1.761  -1.854  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.065  -2.826  -1.287  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.503  -1.557  -3.226  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.177  -0.414  -1.097  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.220   0.631  -1.567  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.654   0.109  -1.418  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.036   2.365   2.766  0.00  0.00           C+0
HETATM   49  O   UNK     0       0.796   2.926   3.235  0.00  0.00           O+0
HETATM   50  H   UNK     0       4.893   3.354   5.624  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.578   3.250   6.805  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.581   4.580   5.631  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.060   4.143   3.423  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.350   3.175   3.419  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.692   1.563   3.176  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.428   3.917   1.205  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.853   2.523  -0.259  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.716   2.902   1.249  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.996   1.294   0.988  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.042   3.593   0.973  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.878   2.658  -1.163  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.060   2.141  -0.548  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.239   4.047   0.655  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.256   4.631  -0.655  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.506   4.734  -0.802  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.228   3.098  -3.185  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.883   2.993  -4.222  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.172   1.752  -1.248  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.234   2.627   0.965  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.016   2.756   1.033  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.081   3.700  -0.128  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.184  -0.085   0.104  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.993   0.473   1.163  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.144  -1.055   1.485  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.952  -0.683   3.721  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.918  -0.066   5.088  0.00  0.00           H+0
HETATM   77  H   UNK     0      -8.569   1.671   5.744  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.813   2.815   4.609  0.00  0.00           H+0
HETATM   79  H   UNK     0      -8.598   1.369   3.994  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.609   2.615   5.882  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.263   0.429   7.542  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.773   1.249   6.794  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.906  -2.167   7.376  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.091  -1.710   5.882  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.864  -0.732   7.378  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.621   2.007   4.437  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.929  -0.058   2.689  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.641   0.373   3.811  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.744   1.644   3.245  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.959  -0.343  -2.120  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.369  -2.767  -2.198  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.594  -3.174   0.599  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.255  -3.137   0.166  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.994  -2.903  -0.198  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.110  -2.636  -1.547  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.827  -3.811  -1.707  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.333  -1.446  -3.725  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.286  -0.605  -0.022  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.810   0.051  -1.204  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.069   0.823  -2.636  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.838  -0.288  -0.415  0.00  0.00           H+0
HETATM  102  H   UNK     0       3.383   0.902  -1.615  0.00  0.00           H+0
HETATM  103  H   UNK     0       2.862  -0.681  -2.145  0.00  0.00           H+0
HETATM  104  H   UNK     0       2.008   1.297   3.016  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.828   2.823   4.206  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    3    1                                                       
CONECT    3    4   48    2   53                                             
CONECT    4    5    3   54   55                                             
CONECT    5    7    4    6   56                                             
CONECT    6    5   57   58   59                                             
CONECT    7    8    5                                                       
CONECT    8    9    7   48   60                                             
CONECT    9   10    8                                                       
CONECT   10    9   11   46   61                                             
CONECT   11   12   13   10   62                                             
CONECT   12   11   63   64   65                                             
CONECT   13   14   11   66                                                  
CONECT   14   15   13   67                                                  
CONECT   15   17   14   16                                                  
CONECT   16   15                                                            
CONECT   17   18   15                                                       
CONECT   18   20   19   17   68                                             
CONECT   19   18   69   70   71                                             
CONECT   20   18   35   21   72                                             
CONECT   21   22   20   73   74                                             
CONECT   22   21   23                                                       
CONECT   23   32   24   22   75                                             
CONECT   24   23   25                                                       
CONECT   25   27   24   26   76                                             
CONECT   26   25   77   78   79                                             
CONECT   27   29   25   28   80                                             
CONECT   28   27   81                                                       
CONECT   29   32   27   30   82                                             
CONECT   30   29   31                                                       
CONECT   31   30   83   84   85                                             
CONECT   32   23   29   33   86                                             
CONECT   33   32   34                                                       
CONECT   34   33   87   88   89                                             
CONECT   35   37   20   36   90                                             
CONECT   36   35   37                                                       
CONECT   37   91   38   35   36                                             
CONECT   38   39   37   92                                                  
CONECT   39   38   40   93                                                  
CONECT   40   41   42   39                                                  
CONECT   41   40                                                            
CONECT   42   40   45   43   44                                             
CONECT   43   42   94   95   96                                             
CONECT   44   42   97                                                       
CONECT   45   46   42   98   99                                             
CONECT   46   47   45   10  100                                             
CONECT   47   46  101  102  103                                             
CONECT   48    8    3   49  104                                             
CONECT   49   48  105                                                       
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    3                                                            
CONECT   54    4                                                            
CONECT   55    4                                                            
CONECT   56    5                                                            
CONECT   57    6                                                            
CONECT   58    6                                                            
CONECT   59    6                                                            
CONECT   60    8                                                            
CONECT   61   10                                                            
CONECT   62   11                                                            
CONECT   63   12                                                            
CONECT   64   12                                                            
CONECT   65   12                                                            
CONECT   66   13                                                            
CONECT   67   14                                                            
CONECT   68   18                                                            
CONECT   69   19                                                            
CONECT   70   19                                                            
CONECT   71   19                                                            
CONECT   72   20                                                            
CONECT   73   21                                                            
CONECT   74   21                                                            
CONECT   75   23                                                            
CONECT   76   25                                                            
CONECT   77   26                                                            
CONECT   78   26                                                            
CONECT   79   26                                                            
CONECT   80   27                                                            
CONECT   81   28                                                            
CONECT   82   29                                                            
CONECT   83   31                                                            
CONECT   84   31                                                            
CONECT   85   31                                                            
CONECT   86   32                                                            
CONECT   87   34                                                            
CONECT   88   34                                                            
CONECT   89   34                                                            
CONECT   90   35                                                            
CONECT   91   37                                                            
CONECT   92   38                                                            
CONECT   93   39                                                            
CONECT   94   43                                                            
CONECT   95   43                                                            
CONECT   96   43                                                            
CONECT   97   44                                                            
CONECT   98   45                                                            
CONECT   99   45                                                            
CONECT  100   46                                                            
CONECT  101   47                                                            
CONECT  102   47                                                            
CONECT  103   47                                                            
CONECT  104   48                                                            
CONECT  105   49                                                            
MASTER        0    0    0    0    0    0    0    0  105    0  216    0
END

RDKit          3D

105108  0  0  0  0  0  0  0  0999 V2000
    3.8236    3.5233    5.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0518    2.7056    4.9050 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1844    3.0557    3.5160 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5312    2.6238    2.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5499    2.8511    1.4349 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8590    2.3688    0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    2.1196    0.8199 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1962    2.5416    1.2428 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2003    1.7391    0.5930 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727    1.9945   -0.8163 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2928    2.7152   -1.0719 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3165    4.1113   -0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6236    2.8601   -2.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8214    2.7878   -3.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1520    2.5840   -2.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1540    3.1436   -2.9605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0888    1.7117   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2555    1.6029   -0.6626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1476    2.7257    0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2374    0.1527   -0.0942 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0058    0.0010    1.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2300    0.5964    2.2719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7863    0.3917    3.5727 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0227    1.1081    3.6426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6734    0.9890    4.9094 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9900    1.7542    4.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7790    1.5427    6.0334 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4052    1.3693    7.3092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4254    0.8124    6.0281 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7198   -0.5489    6.4322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716   -1.3136    6.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7883    0.9373    4.6272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5012    0.2921    4.6517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6757    0.5904    3.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7313   -0.8124   -1.1700 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6014   -1.8573   -0.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3317   -2.2799   -1.2267 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2588   -2.7777   -0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9370   -2.7780   -0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3389   -2.2663   -1.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0024   -2.2026   -2.9041 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1267   -1.7613   -1.8544 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₆O₁₄

Average Mass

700.8190 Da

Monoisotopic Mass

700.36701 Da

IUPAC Name

(1S,2R,3R,6Z,8S,9S,10S,12S,14Z,16R)-12-hydroxy-2-({[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-9-{[(2S,3R,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@]([H])(O[C@]2([H])[C@]([H])(\C([H])=C([H])/C(=O)O[C@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])[C@@]3([H])OC([H])([H])[H])[C@]3([H])O[C@]3([H])\C([H])=C([H])/C(=O)[C@](O[H])(C([H])([H])[H])C([H])([H])[C@]2([H])C([H])([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])C([H])([H])[C@]1([H])OC([H])([H])[H]

InChI Identifier

InChI=1S/C35H56O14/c1-17-10-13-26(37)46-20(4)22(16-44-34-32(43-9)31(42-8)27(38)21(5)47-34)30-23(48-30)11-12-25(36)35(6,40)15-18(2)29(17)49-33-28(39)24(41-7)14-19(3)45-33/h10-13,17-24,27-34,38-40H,14-16H2,1-9H3/b12-11-,13-10-/t17-,18-,19+,20+,21+,22+,23+,24-,27+,28+,29+,30-,31+,32+,33-,34+,35-/m0/s1

InChI Key

KLGADJPDTCIJLO-UJXXBQPBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Nocardia asteroides	JEOL database	Morisaki, N., et al, J. Antibiotics 54, 157 (2001)

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	1.76	ALOGPS
logP	2.67	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	12.31	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	181.2 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	175.19 m³·mol⁻¹	ChemAxon
Polarizability	73.63 Å³	ChemAxon
Number of Rings	4	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

Not Available

References

General References

Morisaki, N., et al. (2001). Morisaki, N., et al, J. Antibiotics 54, 157 (2001) . J. Antibiotics.

Showing NP-Card for Chalcomycin. Aldgamycin D. (NP0025550)

MOL for NP0025550 (Chalcomycin. Aldgamycin D.)

3D MOL for NP0025550 (Chalcomycin. Aldgamycin D.)

3D SDF for NP0025550 (Chalcomycin. Aldgamycin D.)

3D-SDF for NP0025550 (Chalcomycin. Aldgamycin D.)

PDB for NP0025550 (Chalcomycin. Aldgamycin D.)

3D PDB for NP0025550 (Chalcomycin. Aldgamycin D.)

SMILES for NP0025550 (Chalcomycin. Aldgamycin D.)

INCHI for NP0025550 (Chalcomycin. Aldgamycin D.)

Structure for NP0025550 (Chalcomycin. Aldgamycin D.)

3D Structure for NP0025550 (Chalcomycin. Aldgamycin D.)