NP-MRD: Showing NP-Card for Rogerson A (NP0016468)

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Record Information

Version

2.0

Created at

2021-01-06 01:26:09 UTC

Updated at

2021-07-15 17:22:47 UTC

NP-MRD ID

NP0016468

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rogerson A

Provided By

NPAtlas

Description

Rogerson A is found in Clonostachys and Clonostachys rogersoniana. Rogerson A was first documented in 2017 (PMID: 28397534). Based on a literature review very few articles have been published on Rogerson A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107213D          

111111  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652307042107213D          

111111  0  0  0  0            999 V2000
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    8.0211    2.8485    0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8524    2.5585    1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5118   -0.5886   -3.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3116   -0.4257   -3.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7791   -1.7394   -2.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3959    0.0430    0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7246    1.0125   -0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3125    1.8670    0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1 50  1  0  0  0  0
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  3 53  1  6  0  0  0
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  5 57  1  0  0  0  0
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 47110  1  0  0  0  0
 47111  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0016468

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H64O10/c1-13-20(2)14-21(3)15-26(8)34(47-37-33(42)32(41)35(44-11)29(19-38)46-37)27(9)17-24(6)30(39)22(4)16-23(5)31(40)25(7)18-28(10)36(43)45-12/h15-18,20-22,25,27,29-35,37-42H,13-14,19H2,1-12H3/b23-16-,24-17-,26-15+,28-18-/t20-,21-,22-,25-,27-,29+,30-,31+,32-,33-,34+,35+,37-/m0/s1

> <INCHI_KEY>
GSXYSLJWTWFGBZ-RXYKDVPXSA-N

> <FORMULA>
C37H64O10

> <MOLECULAR_WEIGHT>
668.909

> <EXACT_MASS>
668.449948261

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
77.00611151239004

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2Z,4S,5S,6Z,8S,9S,10Z,12S,13S,16S,18S)-13-{[(2R,3S,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10,14-tetraenoate

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
5.3005919796666685

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.819796738376233

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.274468851203968

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8327975873110515

> <JCHEM_POLAR_SURFACE_AREA>
155.14

> <JCHEM_REFRACTIVITY>
186.1259000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2Z,4S,5S,6Z,8S,9S,10Z,12S,13S,16S,18S)-13-{[(2R,3S,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10,14-tetraenoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

111111  0  0  0  0  0  0  0  0999 V2000
   -7.4001    3.3700   -0.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4272    2.7951    0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0271    2.3783    0.8793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1571    1.7984    2.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1610    3.5927    0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7023    3.2583    1.2741 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0188    4.6537    1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0738    2.4491    0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5240    1.7411   -0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6793    2.2522   -2.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7960    0.4674   -0.4645 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5217   -0.5095   -1.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6766   -1.6988   -0.3139 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5049   -2.8311   -0.9676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5194   -3.7055   -1.1185 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3613   -3.3966   -2.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3834   -4.3782   -2.3414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3420   -4.0451    0.0784 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0137   -5.2967    0.5515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1496   -6.1132    0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0279   -3.0335    1.1692 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7250   -3.3545    1.6141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9209   -1.6527    0.5421 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0719   -1.3167   -0.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4039    0.6061   -1.1690 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3295    1.7117   -0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2007   -0.7105   -1.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1445   -1.4872   -1.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648   -2.9495   -1.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -1.4815   -0.2517 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5005   -1.7308   -1.1126 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6801   -0.4079    0.6819 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6371   -0.3015    1.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9369   -0.7314    1.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139    0.0654    1.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1920   -0.3723    2.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0216    1.2522    0.5341 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3490    2.3495    1.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3758    1.6626   -0.0380 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3640    2.0257    0.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7271    0.7670   -1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7839    0.1703   -1.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5430   -0.7142   -2.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1608    0.1892   -1.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0031   -0.5805   -1.8034 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7555    0.9295   -0.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1186    0.9143    0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5106    4.4722   -0.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4119    3.1234   -1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2195    2.9085   -1.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7465    3.6314    1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1643    1.9921    0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6398    1.6167    0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1422    1.3634    2.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3918    1.0103    2.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9422    2.6295    2.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1648    4.0397   -0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6110    4.3254    1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7130    2.9382    2.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9395    4.4923    1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1538    4.9747    0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4668    5.3495    1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5900    1.5814    1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7139    2.6454   -2.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9998    3.0751   -2.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5043    1.4301   -2.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736    0.2359    0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8655   -1.5527    0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9812   -4.7086   -1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7544   -3.6121   -3.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7236   -2.3905   -2.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9550   -5.2099   -2.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4430   -4.0344   -0.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7848   -7.1152    1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6324   -6.2903   -0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8356   -5.7472    1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6921   -3.0851    2.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4971   -4.2914    1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7982   -0.9571    1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6174    0.9482   -2.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3380    1.8191   -0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3647    1.7386    0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1810    2.6814   -0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5851   -1.3221   -1.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9248   -3.2070   -2.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7645   -3.6259   -0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2026   -2.8631   -2.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182   -2.4599    0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5072   -0.9443   -1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7533    0.5663    0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7058    0.7291    2.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6333   -0.4720    1.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8914   -0.9859    2.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208   -1.6242    2.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4904    0.3531    2.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0285   -0.7496    1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8810   -1.2907    2.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4369    1.0235   -0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9554    3.1022    1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0996    2.6615   -0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9817    1.2858    1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0211    2.8485    0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8524    2.5585    1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    0.5319   -1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5118   -0.5886   -3.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3116   -0.4257   -3.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7791   -1.7394   -2.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3959    0.0430    0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7246    1.0125   -0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3125    1.8670    0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 11 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  2  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
 41 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 23 13  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  2 52  1  0
  3 53  1  6
  4 54  1  0
  4 55  1  0
  4 56  1  0
  5 57  1  0
  5 58  1  0
  6 59  1  1
  7 60  1  0
  7 61  1  0
  7 62  1  0
  8 63  1  0
 10 64  1  0
 10 65  1  0
 10 66  1  0
 11 67  1  1
 13 68  1  1
 15 69  1  6
 16 70  1  0
 16 71  1  0
 17 72  1  0
 18 73  1  6
 20 74  1  0
 20 75  1  0
 20 76  1  0
 21 77  1  1
 22 78  1  0
 23 79  1  1
 24 80  1  0
 25 81  1  6
 26 82  1  0
 26 83  1  0
 26 84  1  0
 27 85  1  0
 29 86  1  0
 29 87  1  0
 29 88  1  0
 30 89  1  1
 31 90  1  0
 32 91  1  6
 33 92  1  0
 33 93  1  0
 33 94  1  0
 34 95  1  0
 36 96  1  0
 36 97  1  0
 36 98  1  0
 37 99  1  6
 38100  1  0
 39101  1  6
 40102  1  0
 40103  1  0
 40104  1  0
 41105  1  0
 43106  1  0
 43107  1  0
 43108  1  0
 47109  1  0
 47110  1  0
 47111  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -7.400   3.370  -0.945  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.427   2.795   0.456  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.027   2.378   0.879  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.157   1.798   2.278  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.161   3.593   0.862  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.702   3.258   1.274  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.019   4.654   1.189  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.074   2.449   0.272  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.524   1.741  -0.604  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.679   2.252  -2.049  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.796   0.467  -0.465  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.522  -0.509  -1.041  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.677  -1.699  -0.314  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.505  -2.831  -0.968  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.519  -3.705  -1.119  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.361  -3.397  -2.335  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.383  -4.378  -2.341  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.342  -4.045   0.078  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.014  -5.297   0.552  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.150  -6.113   0.662  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.028  -3.034   1.169  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.725  -3.354   1.614  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.921  -1.653   0.542  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.072  -1.317  -0.085  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.404   0.606  -1.169  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.330   1.712  -0.516  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.201  -0.711  -1.284  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.145  -1.487  -1.002  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.965  -2.950  -1.651  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.373  -1.482  -0.252  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.501  -1.731  -1.113  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.680  -0.408   0.682  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.637  -0.302   1.813  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.937  -0.731   1.444  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.014   0.065   1.350  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.192  -0.372   2.181  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.022   1.252   0.534  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.349   2.349   1.056  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.376   1.663  -0.038  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.364   2.026   0.990  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.727   0.767  -1.119  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.784   0.170  -1.545  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.543  -0.714  -2.804  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.161   0.189  -1.166  0.00  0.00           C+0
HETATM   45  O   UNK     0      10.003  -0.581  -1.803  0.00  0.00           O+0
HETATM   46  O   UNK     0       9.755   0.930  -0.192  0.00  0.00           O+0
HETATM   47  C   UNK     0      11.119   0.914   0.142  0.00  0.00           C+0
HETATM   48  H   UNK     0      -7.511   4.472  -0.945  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.412   3.123  -1.412  0.00  0.00           H+0
HETATM   50  H   UNK     0      -8.220   2.909  -1.562  0.00  0.00           H+0
HETATM   51  H   UNK     0      -7.747   3.631   1.143  0.00  0.00           H+0
HETATM   52  H   UNK     0      -8.164   1.992   0.578  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.640   1.617   0.186  0.00  0.00           H+0
HETATM   54  H   UNK     0      -7.142   1.363   2.492  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.392   1.010   2.439  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.942   2.630   2.980  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.165   4.040  -0.139  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.611   4.325   1.567  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.713   2.938   2.328  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.940   4.492   1.342  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.154   4.975   0.145  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.467   5.349   1.897  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.590   1.581   1.257  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.714   2.645  -2.126  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.000   3.075  -2.257  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.504   1.430  -2.764  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.474   0.236   0.586  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.865  -1.553   0.515  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.981  -4.709  -1.377  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.754  -3.612  -3.261  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.724  -2.390  -2.441  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.955  -5.210  -2.657  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.443  -4.034  -0.106  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.785  -7.115   1.031  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.632  -6.290  -0.306  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.836  -5.747   1.464  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.692  -3.085   2.018  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.497  -4.291   1.495  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.798  -0.957   1.420  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.758  -0.912   0.472  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.617   0.948  -2.242  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.338   1.819  -0.938  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.365   1.739   0.568  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.181   2.681  -0.884  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.585  -1.322  -1.994  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.925  -3.207  -2.114  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.765  -3.626  -0.819  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.203  -2.863  -2.428  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.418  -2.460   0.387  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.507  -0.944  -1.732  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.753   0.566   0.222  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.706   0.729   2.199  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.633  -0.472   1.414  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.891  -0.986   2.630  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.921  -1.624   2.060  0.00  0.00           H+0
HETATM   96  H   UNK     0       6.490   0.353   2.931  0.00  0.00           H+0
HETATM   97  H   UNK     0       7.029  -0.750   1.580  0.00  0.00           H+0
HETATM   98  H   UNK     0       5.881  -1.291   2.786  0.00  0.00           H+0
HETATM   99  H   UNK     0       4.437   1.024  -0.437  0.00  0.00           H+0
HETATM  100  H   UNK     0       4.955   3.102   1.316  0.00  0.00           H+0
HETATM  101  H   UNK     0       6.100   2.662  -0.616  0.00  0.00           H+0
HETATM  102  H   UNK     0       7.982   1.286   1.451  0.00  0.00           H+0
HETATM  103  H   UNK     0       8.021   2.849   0.575  0.00  0.00           H+0
HETATM  104  H   UNK     0       6.852   2.559   1.867  0.00  0.00           H+0
HETATM  105  H   UNK     0       5.810   0.532  -1.766  0.00  0.00           H+0
HETATM  106  H   UNK     0       6.512  -0.589  -3.156  0.00  0.00           H+0
HETATM  107  H   UNK     0       8.312  -0.426  -3.539  0.00  0.00           H+0
HETATM  108  H   UNK     0       7.779  -1.739  -2.441  0.00  0.00           H+0
HETATM  109  H   UNK     0      11.396   0.043   0.746  0.00  0.00           H+0
HETATM  110  H   UNK     0      11.725   1.012  -0.785  0.00  0.00           H+0
HETATM  111  H   UNK     0      11.313   1.867   0.706  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    1    3   51   52                                             
CONECT    3    2    4    5   53                                             
CONECT    4    3   54   55   56                                             
CONECT    5    3    6   57   58                                             
CONECT    6    5    7    8   59                                             
CONECT    7    6   60   61   62                                             
CONECT    8    6    9   63                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   64   65   66                                             
CONECT   11    9   12   25   67                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   23   68                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   18   69                                             
CONECT   16   15   17   70   71                                             
CONECT   17   16   72                                                       
CONECT   18   15   19   21   73                                             
CONECT   19   18   20                                                       
CONECT   20   19   74   75   76                                             
CONECT   21   18   22   23   77                                             
CONECT   22   21   78                                                       
CONECT   23   21   24   13   79                                             
CONECT   24   23   80                                                       
CONECT   25   11   26   27   81                                             
CONECT   26   25   82   83   84                                             
CONECT   27   25   28   85                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   86   87   88                                             
CONECT   30   28   31   32   89                                             
CONECT   31   30   90                                                       
CONECT   32   30   33   34   91                                             
CONECT   33   32   92   93   94                                             
CONECT   34   32   35   95                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35   96   97   98                                             
CONECT   37   35   38   39   99                                             
CONECT   38   37  100                                                       
CONECT   39   37   40   41  101                                             
CONECT   40   39  102  103  104                                             
CONECT   41   39   42  105                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42  106  107  108                                             
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46  109  110  111                                             
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    2                                                            
CONECT   52    2                                                            
CONECT   53    3                                                            
CONECT   54    4                                                            
CONECT   55    4                                                            
CONECT   56    4                                                            
CONECT   57    5                                                            
CONECT   58    5                                                            
CONECT   59    6                                                            
CONECT   60    7                                                            
CONECT   61    7                                                            
CONECT   62    7                                                            
CONECT   63    8                                                            
CONECT   64   10                                                            
CONECT   65   10                                                            
CONECT   66   10                                                            
CONECT   67   11                                                            
CONECT   68   13                                                            
CONECT   69   15                                                            
CONECT   70   16                                                            
CONECT   71   16                                                            
CONECT   72   17                                                            
CONECT   73   18                                                            
CONECT   74   20                                                            
CONECT   75   20                                                            
CONECT   76   20                                                            
CONECT   77   21                                                            
CONECT   78   22                                                            
CONECT   79   23                                                            
CONECT   80   24                                                            
CONECT   81   25                                                            
CONECT   82   26                                                            
CONECT   83   26                                                            
CONECT   84   26                                                            
CONECT   85   27                                                            
CONECT   86   29                                                            
CONECT   87   29                                                            
CONECT   88   29                                                            
CONECT   89   30                                                            
CONECT   90   31                                                            
CONECT   91   32                                                            
CONECT   92   33                                                            
CONECT   93   33                                                            
CONECT   94   33                                                            
CONECT   95   34                                                            
CONECT   96   36                                                            
CONECT   97   36                                                            
CONECT   98   36                                                            
CONECT   99   37                                                            
CONECT  100   38                                                            
CONECT  101   39                                                            
CONECT  102   40                                                            
CONECT  103   40                                                            
CONECT  104   40                                                            
CONECT  105   41                                                            
CONECT  106   43                                                            
CONECT  107   43                                                            
CONECT  108   43                                                            
CONECT  109   47                                                            
CONECT  110   47                                                            
CONECT  111   47                                                            
MASTER        0    0    0    0    0    0    0    0  111    0  222    0
END

RDKit          3D

111111  0  0  0  0  0  0  0  0999 V2000
   -7.4001    3.3700   -0.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4272    2.7951    0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0271    2.3783    0.8793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1571    1.7984    2.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1610    3.5927    0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7023    3.2583    1.2741 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0188    4.6537    1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0738    2.4491    0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl (4S,5S,8S,9S,12S,13S,16S,18S)-13-{[(2R,3S,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10,14-tetraenoic acid	Generator

Chemical Formula

C₃₇H₆₄O₁₀

Average Mass

668.9090 Da

Monoisotopic Mass

668.44995 Da

IUPAC Name

methyl (2Z,4S,5S,6Z,8S,9S,10Z,12S,13S,16S,18S)-13-{[(2R,3S,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10,14-tetraenoate

Traditional Name

methyl (2Z,4S,5S,6Z,8S,9S,10Z,12S,13S,16S,18S)-13-{[(2R,3S,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10,14-tetraenoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C37H64O10/c1-13-20(2)14-21(3)15-26(8)34(47-37-33(42)32(41)35(44-11)29(19-38)46-37)27(9)17-24(6)30(39)22(4)16-23(5)31(40)25(7)18-28(10)36(43)45-12/h15-18,20-22,25,27,29-35,37-42H,13-14,19H2,1-12H3/t20-,21-,22-,25-,27-,29+,30-,31+,32-,33-,34+,35+,37-/m0/s1

InChI Key

GSXYSLJWTWFGBZ-RXYKDVPXSA-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
Clonostachys	NPAtlas	28397534
Clonostachys rogersoniana	LOTUS Database	35616633

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	4.19	ALOGPS
logP	5.3	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	12.27	ChemAxon
pKa (Strongest Basic)	-0.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.14 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	186.13 m³·mol⁻¹	ChemAxon
Polarizability	77.01 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA024198

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78441830

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139591360

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yin TP, Xing Y, Cai L, Yu J, Luo P, Ding ZT: A new polyketide glycoside from the rhizospheric Clonostachys rogersoniana associated with Panax notoginseng. J Asian Nat Prod Res. 2017 Dec;19(12):1258-1263. doi: 10.1080/10286020.2017.1314271. Epub 2017 Apr 11. [PubMed:28397534 ]

Showing NP-Card for Rogerson A (NP0016468)

MOL for NP0016468 (Rogerson A)

3D MOL for NP0016468 (Rogerson A)

3D SDF for NP0016468 (Rogerson A)

3D-SDF for NP0016468 (Rogerson A)

PDB for NP0016468 (Rogerson A)

3D PDB for NP0016468 (Rogerson A)

SMILES for NP0016468 (Rogerson A)

INCHI for NP0016468 (Rogerson A)

Structure for NP0016468 (Rogerson A)

3D Structure for NP0016468 (Rogerson A)