NP-MRD: Showing NP-Card for Reveromycin M (NP0009644)

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Record Information

Version

2.0

Created at

2021-01-05 19:15:11 UTC

Updated at

2021-07-15 17:03:51 UTC

NP-MRD ID

NP0009644

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Reveromycin M

Provided By

NPAtlas

Description

Reveromycin M is found in Streptomyces sp. Based on a literature review very few articles have been published on Reveromycin M.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120333D          

106108  0  0  0  0            999 V2000
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M  END

     RDKit          3D

106108  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307012120333D          

106108  0  0  0  0            999 V2000
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  1 53  1  0  0  0  0
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 52106  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009644

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(\[H])=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C(\[H])=C(/[H])\C(=C(/[H])C([H])([H])[C@@]1([H])O[C@]2(O[C@@]([H])(C(\[H])=C(/[H])\C(=C(/[H])C(=O)O[H])\C([H])([H])[H])[C@@](OC(=O)C3=C([H])OC(=C3[H])C(=O)O[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])[C@]1([H])C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H54O12/c1-6-7-8-9-19-39(52-38(48)30-24-33(37(46)47)49-25-30)21-22-40(51-34(39)16-12-27(3)23-36(44)45)20-18-29(5)32(50-40)15-11-26(2)10-14-31(41)28(4)13-17-35(42)43/h10-14,16-17,23-25,28-29,31-32,34,41H,6-9,15,18-22H2,1-5H3,(H,42,43)(H,44,45)(H,46,47)/b14-10+,16-12+,17-13+,26-11+,27-23+/t28-,29-,31-,32+,34-,39+,40-/m0/s1

> <INCHI_KEY>
OWRKEBSRIYDNEP-QQTZMFECSA-N

> <FORMULA>
C40H54O12

> <MOLECULAR_WEIGHT>
726.86

> <EXACT_MASS>
726.361527179

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
81.2198851245281

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({[(2S,3R,6S,8R,9S)-2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dien-1-yl]-8-[(2E,4E,6S,7S,8E)-9-carboxy-6-hydroxy-3,7-dimethylnona-2,4,8-trien-1-yl]-3-hexyl-9-methyl-1,7-dioxaspiro[5.5]undecan-3-yl]oxy}carbonyl)furan-2-carboxylic acid

> <ALOGPS_LOGP>
5.34

> <JCHEM_LOGP>
7.780301037999997

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.074978671290478

> <JCHEM_PKA_STRONGEST_ACIDIC>
-5.8412019581817605

> <JCHEM_PKA_STRONGEST_BASIC>
5.476159508617467

> <JCHEM_POLAR_SURFACE_AREA>
190.02999999999994

> <JCHEM_REFRACTIVITY>
198.03530000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-({[(2S,3R,6S,8R,9S)-2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dien-1-yl]-8-[(2E,4E,6S,7S,8E)-9-carboxy-6-hydroxy-3,7-dimethylnona-2,4,8-trien-1-yl]-3-hexyl-9-methyl-1,7-dioxaspiro[5.5]undecan-3-yl]oxy}carbonyl)furan-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

106108  0  0  0  0  0  0  0  0999 V2000
   -7.0617    2.5945   -2.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7764    1.7942   -1.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4907    2.3253   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0322    2.2785    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4848    0.8219    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0478    0.9473    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1719   -0.2613    0.3389 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5295   -1.2675    1.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5580   -2.1355    1.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4175   -2.0330    0.3417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7285   -3.1491    2.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9384   -3.4627    3.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4898   -4.4666    4.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6050   -4.8407    3.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5147   -5.8901    3.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2567   -6.5593    4.8856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6607   -6.1727    3.1490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7820   -4.0358    2.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9663   -0.5891   -1.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7699   -1.4213   -1.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7728   -1.5602   -0.3389 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7142   -3.0169    0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4230   -3.9813   -0.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6132   -3.3693   -1.8481 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5859   -4.4532   -2.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3313   -2.3133   -1.0065 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5279   -1.8899   -1.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3608   -0.8743   -1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551   -1.0032   -0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3235   -2.2873   -1.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3837    0.0886   -0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6507   -0.0517    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3906    1.1018    0.7113 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8289    2.3100    0.2969 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8440    0.9949    0.3219 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0211    1.0748   -1.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7153    1.8856    1.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2958    2.8283    1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2396    3.6722    2.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8046    4.5665    3.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6184    3.4597    2.4382 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4965   -1.2395   -0.8701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9369   -0.8003    0.7698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7763    0.2419    0.7760 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3766    1.4093   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273    2.6394    0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576    3.8027   -0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5872    3.8067   -1.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1536    5.0027    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8203    6.2564   -0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9501    7.3421    0.2162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3668    6.4097   -1.7330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2576    3.6820   -2.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9686    2.3728   -2.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4689    2.2879   -3.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5082    0.7357   -1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8704    1.9669   -1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0471    1.7491    0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8353    3.3833   -0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4204    2.9457   -0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8844    2.5730    1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6346    0.4144   -0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0855    0.3299    0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6498    1.7805   -0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9569    1.3212    1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0181   -2.9540    3.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7211   -6.7739    2.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6157   -4.0704    1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8172    0.4030   -1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046   -0.9748   -1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2840   -1.1022   -2.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1594   -2.4513   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518   -3.2473    0.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0528   -4.8839   -0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259   -4.3054   -1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2135   -2.9274   -2.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3558   -4.5958   -1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9853   -5.4080   -2.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0681   -1.4018   -2.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463    0.1162   -0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0915   -2.5696   -0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637   -2.3172   -2.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5833   -3.1383   -1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9255    1.0462   -0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2160   -0.9545   -0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3239    1.0331    1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0419    2.5212    0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1294   -0.0736    0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1137    1.2737   -1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3912    1.8956   -1.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7864    0.1164   -1.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8058    1.7862    0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2295    2.9763    2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9543    3.4794    1.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9142    0.6083    1.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0419    1.2547   -1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7748    2.7517    1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200    4.4244   -2.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6617    2.8027   -2.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4309    4.2368   -1.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5026    5.0456    1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165    7.2228   -2.2910 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  2  0
  7 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 26 42  1  0
 21 43  1  1
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 47 49  2  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 44  7  1  0
 18 11  1  0
 42 21  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  2 57  1  0
  3 58  1  0
  3 59  1  0
  4 60  1  0
  4 61  1  0
  5 62  1  0
  5 63  1  0
  6 64  1  0
  6 65  1  0
 12 66  1  0
 17 67  1  0
 18 68  1  0
 19 69  1  0
 19 70  1  0
 20 71  1  0
 20 72  1  0
 22 73  1  0
 22 74  1  0
 23 75  1  0
 23 76  1  0
 24 77  1  6
 25 78  1  0
 25 79  1  0
 25 80  1  0
 26 81  1  1
 27 82  1  0
 27 83  1  0
 28 84  1  0
 30 85  1  0
 30 86  1  0
 30 87  1  0
 31 88  1  0
 32 89  1  0
 33 90  1  1
 34 91  1  0
 35 92  1  1
 36 93  1  0
 36 94  1  0
 36 95  1  0
 37 96  1  0
 38 97  1  0
 41 98  1  0
 44 99  1  1
 45100  1  0
 46101  1  0
 48102  1  0
 48103  1  0
 48104  1  0
 49105  1  0
 52106  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      -7.062   2.595  -2.578  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.776   1.794  -1.523  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.491   2.325  -0.147  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.032   2.279   0.146  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.485   0.822   0.080  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.048   0.947   0.397  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.172  -0.261   0.339  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.530  -1.268   1.143  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.558  -2.135   1.235  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.418  -2.033   0.342  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.729  -3.149   2.269  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.938  -3.463   3.355  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.490  -4.467   4.032  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.605  -4.841   3.458  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.515  -5.890   3.863  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.257  -6.559   4.886  0.00  0.00           O+0
HETATM   17  O   UNK     0      -7.661  -6.173   3.149  0.00  0.00           O+0
HETATM   18  C   UNK     0      -5.782  -4.036   2.352  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.966  -0.589  -1.129  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.770  -1.421  -1.421  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.773  -1.560  -0.339  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.714  -3.017   0.157  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.423  -3.981  -0.957  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.613  -3.369  -1.848  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.586  -4.453  -2.291  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.331  -2.313  -1.006  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.528  -1.890  -1.830  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.361  -0.874  -1.202  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.655  -1.003  -0.871  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.324  -2.287  -1.158  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.384   0.089  -0.251  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.651  -0.052   0.064  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.391   1.102   0.711  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.829   2.310   0.297  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.844   0.995   0.322  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.021   1.075  -1.179  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.715   1.886   1.084  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.296   2.828   1.892  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.240   3.672   2.615  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.805   4.566   3.376  0.00  0.00           O+0
HETATM   41  O   UNK     0      11.618   3.460   2.438  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.497  -1.240  -0.870  0.00  0.00           O+0
HETATM   43  O   UNK     0      -0.937  -0.800   0.770  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.776   0.242   0.776  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.377   1.409  -0.086  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.427   2.639   0.379  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.058   3.803  -0.398  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.587   3.807  -1.795  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.154   5.003   0.199  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.820   6.256  -0.448  0.00  0.00           C+0
HETATM   51  O   UNK     0      -0.950   7.342   0.216  0.00  0.00           O+0
HETATM   52  O   UNK     0      -0.367   6.410  -1.733  0.00  0.00           O+0
HETATM   53  H   UNK     0      -7.258   3.682  -2.485  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.969   2.373  -2.605  0.00  0.00           H+0
HETATM   55  H   UNK     0      -7.469   2.288  -3.569  0.00  0.00           H+0
HETATM   56  H   UNK     0      -7.508   0.736  -1.592  0.00  0.00           H+0
HETATM   57  H   UNK     0      -8.870   1.967  -1.696  0.00  0.00           H+0
HETATM   58  H   UNK     0      -8.047   1.749   0.624  0.00  0.00           H+0
HETATM   59  H   UNK     0      -7.835   3.383  -0.114  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.420   2.946  -0.463  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.884   2.573   1.214  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.635   0.414  -0.923  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.085   0.330   0.886  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.650   1.781  -0.247  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.957   1.321   1.474  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.018  -2.954   3.594  0.00  0.00           H+0
HETATM   67  H   UNK     0      -7.721  -6.774   2.347  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.616  -4.070   1.635  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.817   0.403  -1.612  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.905  -0.975  -1.595  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.284  -1.102  -2.395  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.159  -2.451  -1.684  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.752  -3.247   0.495  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.085  -3.126   1.040  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.053  -4.884  -0.472  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.326  -4.305  -1.511  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.214  -2.927  -2.772  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.356  -4.596  -1.531  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.985  -5.408  -2.311  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.944  -4.298  -3.316  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.595  -2.712  -0.031  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.013  -2.780  -2.213  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.068  -1.402  -2.750  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.946   0.116  -0.952  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.091  -2.570  -0.371  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.864  -2.317  -2.107  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.583  -3.138  -1.059  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.926   1.046  -0.025  0.00  0.00           H+0
HETATM   89  H   UNK     0       7.216  -0.955  -0.116  0.00  0.00           H+0
HETATM   90  H   UNK     0       7.324   1.033   1.814  0.00  0.00           H+0
HETATM   91  H   UNK     0       6.042   2.521   0.877  0.00  0.00           H+0
HETATM   92  H   UNK     0       9.129  -0.074   0.578  0.00  0.00           H+0
HETATM   93  H   UNK     0      10.114   1.274  -1.382  0.00  0.00           H+0
HETATM   94  H   UNK     0       8.391   1.896  -1.613  0.00  0.00           H+0
HETATM   95  H   UNK     0       8.786   0.116  -1.686  0.00  0.00           H+0
HETATM   96  H   UNK     0      10.806   1.786   0.998  0.00  0.00           H+0
HETATM   97  H   UNK     0       8.229   2.976   2.021  0.00  0.00           H+0
HETATM   98  H   UNK     0      11.954   3.479   1.492  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.914   0.608   1.809  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.042   1.255  -1.095  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.775   2.752   1.424  0.00  0.00           H+0
HETATM  102  H   UNK     0      -1.320   4.424  -2.397  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.662   2.803  -2.230  0.00  0.00           H+0
HETATM  104  H   UNK     0       0.431   4.237  -1.903  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.503   5.046   1.234  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.617   7.223  -2.291  0.00  0.00           H+0
CONECT    1    2   53   54   55                                             
CONECT    2    1    3   56   57                                             
CONECT    3    2    4   58   59                                             
CONECT    4    3    5   60   61                                             
CONECT    5    4    6   62   63                                             
CONECT    6    5    7   64   65                                             
CONECT    7    6    8   19   44                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   18                                                  
CONECT   12   11   13   66                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   67                                                       
CONECT   18   14   11   68                                                  
CONECT   19    7   20   69   70                                             
CONECT   20   19   21   71   72                                             
CONECT   21   20   22   43   42                                             
CONECT   22   21   23   73   74                                             
CONECT   23   22   24   75   76                                             
CONECT   24   23   25   26   77                                             
CONECT   25   24   78   79   80                                             
CONECT   26   24   27   42   81                                             
CONECT   27   26   28   82   83                                             
CONECT   28   27   29   84                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   85   86   87                                             
CONECT   31   29   32   88                                                  
CONECT   32   31   33   89                                                  
CONECT   33   32   34   35   90                                             
CONECT   34   33   91                                                       
CONECT   35   33   36   37   92                                             
CONECT   36   35   93   94   95                                             
CONECT   37   35   38   96                                                  
CONECT   38   37   39   97                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   98                                                       
CONECT   42   26   21                                                       
CONECT   43   21   44                                                       
CONECT   44   43   45    7   99                                             
CONECT   45   44   46  100                                                  
CONECT   46   45   47  101                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47  102  103  104                                             
CONECT   49   47   50  105                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50  106                                                       
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    2                                                            
CONECT   57    2                                                            
CONECT   58    3                                                            
CONECT   59    3                                                            
CONECT   60    4                                                            
CONECT   61    4                                                            
CONECT   62    5                                                            
CONECT   63    5                                                            
CONECT   64    6                                                            
CONECT   65    6                                                            
CONECT   66   12                                                            
CONECT   67   17                                                            
CONECT   68   18                                                            
CONECT   69   19                                                            
CONECT   70   19                                                            
CONECT   71   20                                                            
CONECT   72   20                                                            
CONECT   73   22                                                            
CONECT   74   22                                                            
CONECT   75   23                                                            
CONECT   76   23                                                            
CONECT   77   24                                                            
CONECT   78   25                                                            
CONECT   79   25                                                            
CONECT   80   25                                                            
CONECT   81   26                                                            
CONECT   82   27                                                            
CONECT   83   27                                                            
CONECT   84   28                                                            
CONECT   85   30                                                            
CONECT   86   30                                                            
CONECT   87   30                                                            
CONECT   88   31                                                            
CONECT   89   32                                                            
CONECT   90   33                                                            
CONECT   91   34                                                            
CONECT   92   35                                                            
CONECT   93   36                                                            
CONECT   94   36                                                            
CONECT   95   36                                                            
CONECT   96   37                                                            
CONECT   97   38                                                            
CONECT   98   41                                                            
CONECT   99   44                                                            
CONECT  100   45                                                            
CONECT  101   46                                                            
CONECT  102   48                                                            
CONECT  103   48                                                            
CONECT  104   48                                                            
CONECT  105   49                                                            
CONECT  106   52                                                            
MASTER        0    0    0    0    0    0    0    0  106    0  216    0
END

RDKit          3D

106108  0  0  0  0  0  0  0  0999 V2000
   -7.0617    2.5945   -2.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7764    1.7942   -1.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4907    2.3253   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0322    2.2785    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4848    0.8219    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0478    0.9473    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1719   -0.2613    0.3389 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5295   -1.2675    1.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5580   -2.1355    1.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4175   -2.0330    0.3417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7285   -3.1491    2.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9384   -3.4627    3.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4898   -4.4666    4.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6050   -4.8407    3.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5147   -5.8901    3.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2567   -6.5593    4.8856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6607   -6.1727    3.1490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7820   -4.0358    2.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9663   -0.5891   -1.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7699   -1.4213   -1.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7728   -1.5602   -0.3389 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7142   -3.0169    0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4230   -3.9813   -0.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6132   -3.3693   -1.8481 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5859   -4.4532   -2.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3313   -2.3133   -1.0065 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5279   -1.8899   -1.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3608   -0.8743   -1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551   -1.0032   -0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3235   -2.2873   -1.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3837    0.0886   -0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6507   -0.0517    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3906    1.1018    0.7113 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8289    2.3100    0.2969 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8440    0.9949    0.3219 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0211    1.0748   -1.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7153    1.8856    1.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2958    2.8283    1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2396    3.6722    2.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8046    4.5665    3.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6184    3.4597    2.4382 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4965   -1.2395   -0.8701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9369   -0.8003    0.7698 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4273    2.6394    0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576    3.8027   -0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5872    3.8067   -1.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1536    5.0027    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8203    6.2564   -0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9501    7.3421    0.2162 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0853   -3.1256    1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0528   -4.8839   -0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259   -4.3054   -1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2135   -2.9274   -2.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3558   -4.5958   -1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9435   -4.2981   -3.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5948   -2.7123   -0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0134   -2.7804   -2.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0681   -1.4018   -2.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463    0.1162   -0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0915   -2.5696   -0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637   -2.3172   -2.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5833   -3.1383   -1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9255    1.0462   -0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2160   -0.9545   -0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0419    2.5212    0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1294   -0.0736    0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1137    1.2737   -1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3912    1.8956   -1.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7864    0.1164   -1.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8058    1.7862    0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2295    2.9763    2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9543    3.4794    1.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9142    0.6083    1.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0419    1.2547   -1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7748    2.7517    1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200    4.4244   -2.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6617    2.8027   -2.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5026    5.0456    1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165    7.2228   -2.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
4-({[(2S,3R,6S,8R,9S)-2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dien-1-yl]-8-[(2E,4E,6S,7S,8E)-9-carboxy-6-hydroxy-3,7-dimethylnona-2,4,8-trien-1-yl]-3-hexyl-9-methyl-1,7-dioxaspiro[5.5]undecan-3-yl]oxy}carbonyl)furan-2-carboxylate	Generator

Chemical Formula

C₄₀H₅₄O₁₂

Average Mass

726.8600 Da

Monoisotopic Mass

726.36153 Da

IUPAC Name

4-({[(2S,3R,6S,8R,9S)-2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dien-1-yl]-8-[(2E,4E,6S,7S,8E)-9-carboxy-6-hydroxy-3,7-dimethylnona-2,4,8-trien-1-yl]-3-hexyl-9-methyl-1,7-dioxaspiro[5.5]undecan-3-yl]oxy}carbonyl)furan-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCC[C@]1(CC[C@]2(CC[C@H](C)[C@@H](C\C=C(/C)\C=C\[C@H](O)[C@@H](C)\C=C\C(O)=O)O2)O[C@H]1\C=C\C(\C)=C\C(O)=O)OC(=O)C1=COC(=C1)C(O)=O

InChI Identifier

InChI=1S/C40H54O12/c1-6-7-8-9-19-39(52-38(48)30-24-33(37(46)47)49-25-30)21-22-40(51-34(39)16-12-27(3)23-36(44)45)20-18-29(5)32(50-40)15-11-26(2)10-14-31(41)28(4)13-17-35(42)43/h10-14,16-17,23-25,28-29,31-32,34,41H,6-9,15,18-22H2,1-5H3,(H,42,43)(H,44,45)(H,46,47)/b14-10+,16-12+,17-13+,26-11+,27-23+/t28-,29-,31-,32+,34-,39+,40-/m0/s1

InChI Key

OWRKEBSRIYDNEP-QQTZMFECSA-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 sp.	NPAtlas	21152660

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	5.34	ALOGPS
logP	7.78	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	-5.8	ChemAxon
pKa (Strongest Basic)	5.48	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	190.03 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	198.04 m³·mol⁻¹	ChemAxon
Polarizability	81.22 Å³	ChemAxon
Number of Rings	3	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

NPAtlas ID

NPA007016

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78439672

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53310732

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Reveromycin M (NP0009644)

MOL for NP0009644 (Reveromycin M)

3D MOL for NP0009644 (Reveromycin M)

3D SDF for NP0009644 (Reveromycin M)

3D-SDF for NP0009644 (Reveromycin M)

PDB for NP0009644 (Reveromycin M)

3D PDB for NP0009644 (Reveromycin M)

SMILES for NP0009644 (Reveromycin M)

INCHI for NP0009644 (Reveromycin M)

Structure for NP0009644 (Reveromycin M)

3D Structure for NP0009644 (Reveromycin M)