NP-MRD: Showing NP-Card for Reveromycin A (NP0004851)

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Record Information

Version

2.0

Created at

2020-12-09 02:15:36 UTC

Updated at

2021-07-15 16:50:20 UTC

NP-MRD ID

NP0004851

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Reveromycin A

Provided By

NPAtlas

Description

Reveromycin A is found in Streptomyces sp. and Streptomyces sp. SN-593. Based on a literature review very few articles have been published on 10-[9-butyl-8-(4-carboxy-3-methylbuta-1,3-dien-1-yl)-9-[(3-carboxypropanoyl)oxy]-3-methyl-1,7-dioxaspiro[5.5]Undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117593D          

 99100  0  0  0  0            999 V2000
   -7.0039    0.3896   -2.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4873   -0.7986   -2.1200 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4682   -0.3386   -1.0550 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3207    0.3358   -1.7653 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2482    0.8690   -0.8597 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8278    1.8070    0.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4899    2.9509   -0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6292    3.2493   -1.5072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0617    3.8669    0.7562 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9807    4.8782    0.1383 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5644    5.8075    1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2357    5.7989    2.3164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5176    6.7419    0.7151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1739    1.4629   -1.7313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5192    0.3808   -2.5467 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0833   -0.7620   -1.6983 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5314   -1.8544   -2.5855 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5181   -2.6645   -1.7935 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7092   -1.7414   -1.6553 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5437   -1.8889   -2.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2022   -0.3420   -1.4896 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1373    0.5325   -0.6523 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4654    0.6474   -1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6468    0.3195   -0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8763    0.5433   -1.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7193   -0.2301    0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6581   -0.6338    1.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1005   -0.6639    1.1382 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5818   -1.9219    1.6698 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8230    0.4062    1.9162 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3563    1.8035    1.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781    0.2758    1.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8571   -0.5515    0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3366   -0.6103    0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8818   -1.4159    0.1011 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1364    0.1753    1.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0294   -0.3356   -0.8912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0735   -1.2294   -0.8477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837   -0.2333   -0.0446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4456   -0.7219    1.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2876   -1.9445    1.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0722   -2.5091    2.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1255   -1.7251    3.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8512   -3.7459    3.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5719   -4.3927    4.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4929   -3.8282    4.7249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2122   -5.7194    4.4118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2060    1.1946   -2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2920    0.8065   -3.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9724    0.1139   -3.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3433   -1.2498   -1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0506   -1.5509   -2.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9967    0.3958   -0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2118   -1.2502   -0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990   -0.3322   -2.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7417    1.1821   -2.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5753    3.3101    1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1747    4.4624    1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7941    4.3637   -0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4351    5.4943   -0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4872    6.4740    0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    1.9241   -1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6074    2.1915   -2.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1357    0.0156   -3.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5918    0.8646   -3.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2589   -2.5764   -2.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737   -1.3613   -3.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0867   -2.9500   -0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704   -3.5185   -2.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3414   -2.1008   -0.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0846   -2.6882   -3.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5745   -2.1830   -2.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4573   -0.9549   -3.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2312    0.1248   -2.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0631    0.2934    0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6850    1.5817   -0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5053    1.0647   -2.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6509    1.1380   -1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2846   -0.4150   -1.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5832    1.0908   -2.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6887   -0.3530    1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052   -1.0137    2.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3975   -0.6448    0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8205   -2.5581    1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5599    0.2913    3.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9414    2.1457    0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5218    2.4711    2.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2851    1.8199    1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9194    0.9080    2.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2682   -1.1795    0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0688    0.4154    1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7088    0.2440    0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2009   -0.1106    1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5190   -2.6053    1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9156   -1.6498    4.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1183   -2.2497    3.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2392   -0.6844    2.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0536   -4.2909    2.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0452   -6.3502    3.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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  5 14  1  0  0  0  0
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 39  5  1  0  0  0  0
 37 16  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  2 51  1  0  0  0  0
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  9 57  1  0  0  0  0
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M  END

     RDKit          3D

 99100  0  0  0  0  0  0  0  0999 V2000
   -7.0039    0.3896   -2.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4873   -0.7986   -2.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4682   -0.3386   -1.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3207    0.3358   -1.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2482    0.8690   -0.8597 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8278    1.8070    0.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4899    2.9509   -0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6292    3.2493   -1.5072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0617    3.8669    0.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9807    4.8782    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5644    5.8075    1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2357    5.7989    2.3164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5176    6.7419    0.7151 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5192    0.3808   -2.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0833   -0.7620   -1.6983 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.5181   -2.6645   -1.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092   -1.7414   -1.6553 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.1364    0.1753    1.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2876   -1.9445    1.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0722   -2.5091    2.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8512   -3.7459    3.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5719   -4.3927    4.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117593D          

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 39  5  1  0  0  0  0
 37 16  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  2 51  1  0  0  0  0
  2 52  1  0  0  0  0
  3 53  1  0  0  0  0
  3 54  1  0  0  0  0
  4 55  1  0  0  0  0
  4 56  1  0  0  0  0
  9 57  1  0  0  0  0
  9 58  1  0  0  0  0
 10 59  1  0  0  0  0
 10 60  1  0  0  0  0
 13 61  1  0  0  0  0
 14 62  1  0  0  0  0
 14 63  1  0  0  0  0
 15 64  1  0  0  0  0
 15 65  1  0  0  0  0
 17 66  1  0  0  0  0
 17 67  1  0  0  0  0
 18 68  1  0  0  0  0
 18 69  1  0  0  0  0
 19 70  1  1  0  0  0
 20 71  1  0  0  0  0
 20 72  1  0  0  0  0
 20 73  1  0  0  0  0
 21 74  1  6  0  0  0
 22 75  1  0  0  0  0
 22 76  1  0  0  0  0
 23 77  1  0  0  0  0
 25 78  1  0  0  0  0
 25 79  1  0  0  0  0
 25 80  1  0  0  0  0
 26 81  1  0  0  0  0
 27 82  1  0  0  0  0
 28 83  1  6  0  0  0
 29 84  1  0  0  0  0
 30 85  1  1  0  0  0
 31 86  1  0  0  0  0
 31 87  1  0  0  0  0
 31 88  1  0  0  0  0
 32 89  1  0  0  0  0
 33 90  1  0  0  0  0
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 39 92  1  1  0  0  0
 40 93  1  0  0  0  0
 41 94  1  0  0  0  0
 43 95  1  0  0  0  0
 43 96  1  0  0  0  0
 43 97  1  0  0  0  0
 44 98  1  0  0  0  0
 47 99  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004851

> <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)C([H])([H])C([H])([H])C(=O)O[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/C36H52O11/c1-6-7-19-35(47-34(44)17-16-32(40)41)21-22-36(46-30(35)14-10-25(3)23-33(42)43)20-18-27(5)29(45-36)13-9-24(2)8-12-28(37)26(4)11-15-31(38)39/h8-12,14-15,23,26-30,37H,6-7,13,16-22H2,1-5H3,(H,38,39)(H,40,41)(H,42,43)/b12-8-,14-10+,15-11+,24-9-,25-23+/t26-,27-,28+,29+,30-,35+,36+/m1/s1

> <INCHI_KEY>
ZESGNAJSBDILTB-UHFFFAOYSA-N

> <FORMULA>
C36H52O11

> <MOLECULAR_WEIGHT>
660.801

> <EXACT_MASS>
660.350962494

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
74.24269055977774

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4R,5S,6Z,8Z)-10-[(2S,3R,6S,8R,9S)-9-butyl-8-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dien-1-yl]-9-[(3-carboxypropanoyl)oxy]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
5.9440224646666655

> <ALOGPS_LOGS>
-5.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.310125020097015

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.768586430667519

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3358881420337703

> <JCHEM_POLAR_SURFACE_AREA>
176.89

> <JCHEM_REFRACTIVITY>
179.40900000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4R,5S,6Z,8Z)-10-[(2S,3R,6S,8R,9S)-9-butyl-8-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dien-1-yl]-9-[(3-carboxypropanoyl)oxy]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 99100  0  0  0  0  0  0  0  0999 V2000
   -7.0039    0.3896   -2.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4873   -0.7986   -2.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4682   -0.3386   -1.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3207    0.3358   -1.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2482    0.8690   -0.8597 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8278    1.8070    0.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4899    2.9509   -0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6292    3.2493   -1.5072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0617    3.8669    0.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9807    4.8782    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5644    5.8075    1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2357    5.7989    2.3164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5176    6.7419    0.7151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1739    1.4629   -1.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5192    0.3808   -2.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0833   -0.7620   -1.6983 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5314   -1.8544   -2.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5181   -2.6645   -1.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092   -1.7414   -1.6553 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5437   -1.8889   -2.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2022   -0.3420   -1.4896 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1373    0.5325   -0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4654    0.6474   -1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6468    0.3195   -0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8763    0.5433   -1.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7193   -0.2301    0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6581   -0.6338    1.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1005   -0.6639    1.1382 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5818   -1.9219    1.6698 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8230    0.4062    1.9162 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3563    1.8035    1.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781    0.2758    1.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8571   -0.5515    0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3366   -0.6103    0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8818   -1.4159    0.1011 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1364    0.1753    1.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0294   -0.3356   -0.8912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0735   -1.2294   -0.8477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837   -0.2333   -0.0446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4456   -0.7219    1.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2876   -1.9445    1.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0722   -2.5091    2.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1255   -1.7251    3.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8512   -3.7459    3.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5719   -4.3927    4.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4929   -3.8282    4.7249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2122   -5.7194    4.4118 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3433   -1.2498   -1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0506   -1.5509   -2.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9967    0.3958   -0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2118   -1.2502   -0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990   -0.3322   -2.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7941    4.3637   -0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4872    6.4740    0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    1.9241   -1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6074    2.1915   -2.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1357    0.0156   -3.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5918    0.8646   -3.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2589   -2.5764   -2.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737   -1.3613   -3.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0867   -2.9500   -0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704   -3.5185   -2.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3414   -2.1008   -0.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0846   -2.6882   -3.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5745   -2.1830   -2.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4573   -0.9549   -3.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2312    0.1248   -2.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0631    0.2934    0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6850    1.5817   -0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5053    1.0647   -2.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6509    1.1380   -1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2846   -0.4150   -1.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5832    1.0908   -2.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6887   -0.3530    1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5218    2.4711    2.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2851    1.8199    1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9194    0.9080    2.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2682   -1.1795    0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0688    0.4154    1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7088    0.2440    0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2009   -0.1106    1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5190   -2.6053    1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9156   -1.6498    4.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1183   -2.2497    3.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2392   -0.6844    2.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0536   -4.2909    2.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0452   -6.3502    3.6488 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  1
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  5 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
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 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
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 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
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 34 36  1  0
 21 37  1  0
 16 38  1  1
 38 39  1  0
 39 40  1  0
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 42 43  1  0
 42 44  2  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 39  5  1  0
 37 16  1  0
  1 48  1  0
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  1 50  1  0
  2 51  1  0
  2 52  1  0
  3 53  1  0
  3 54  1  0
  4 55  1  0
  4 56  1  0
  9 57  1  0
  9 58  1  0
 10 59  1  0
 10 60  1  0
 13 61  1  0
 14 62  1  0
 14 63  1  0
 15 64  1  0
 15 65  1  0
 17 66  1  0
 17 67  1  0
 18 68  1  0
 18 69  1  0
 19 70  1  1
 20 71  1  0
 20 72  1  0
 20 73  1  0
 21 74  1  6
 22 75  1  0
 22 76  1  0
 23 77  1  0
 25 78  1  0
 25 79  1  0
 25 80  1  0
 26 81  1  0
 27 82  1  0
 28 83  1  6
 29 84  1  0
 30 85  1  1
 31 86  1  0
 31 87  1  0
 31 88  1  0
 32 89  1  0
 33 90  1  0
 36 91  1  0
 39 92  1  1
 40 93  1  0
 41 94  1  0
 43 95  1  0
 43 96  1  0
 43 97  1  0
 44 98  1  0
 47 99  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      -7.004   0.390  -2.896  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.487  -0.799  -2.120  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.468  -0.339  -1.055  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.321   0.336  -1.765  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.248   0.869  -0.860  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.828   1.807   0.011  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.490   2.951  -0.286  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.629   3.249  -1.507  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.062   3.867   0.756  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.981   4.878   0.138  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.564   5.808   1.108  0.00  0.00           C+0
HETATM   12  O   UNK     0      -6.236   5.799   2.316  0.00  0.00           O+0
HETATM   13  O   UNK     0      -7.518   6.742   0.715  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.174   1.463  -1.731  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.519   0.381  -2.547  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.083  -0.762  -1.698  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.531  -1.854  -2.586  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.518  -2.664  -1.794  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.709  -1.741  -1.655  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.544  -1.889  -2.918  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.202  -0.342  -1.490  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.137   0.533  -0.652  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.465   0.647  -1.232  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.647   0.320  -0.706  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.876   0.543  -1.525  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.719  -0.230   0.615  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.658  -0.634   1.387  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.101  -0.664   1.138  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.582  -1.922   1.670  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.823   0.406   1.916  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.356   1.804   1.586  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.278   0.276   1.793  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.857  -0.552   0.965  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.337  -0.610   0.914  0.00  0.00           C+0
HETATM   35  O   UNK     0      11.882  -1.416   0.101  0.00  0.00           O+0
HETATM   36  O   UNK     0      12.136   0.175   1.712  0.00  0.00           O+0
HETATM   37  O   UNK     0      -0.029  -0.336  -0.891  0.00  0.00           O+0
HETATM   38  O   UNK     0      -2.074  -1.229  -0.848  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.584  -0.233  -0.045  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.446  -0.722   1.072  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.288  -1.944   1.542  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.072  -2.509   2.621  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.125  -1.725   3.285  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.851  -3.746   3.030  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.572  -4.393   4.088  0.00  0.00           C+0
HETATM   46  O   UNK     0      -5.493  -3.828   4.725  0.00  0.00           O+0
HETATM   47  O   UNK     0      -4.212  -5.719   4.412  0.00  0.00           O+0
HETATM   48  H   UNK     0      -7.206   1.195  -2.134  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.292   0.807  -3.612  0.00  0.00           H+0
HETATM   50  H   UNK     0      -7.972   0.114  -3.355  0.00  0.00           H+0
HETATM   51  H   UNK     0      -7.343  -1.250  -1.589  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.051  -1.551  -2.801  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.997   0.396  -0.426  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.212  -1.250  -0.513  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.899  -0.332  -2.563  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.742   1.182  -2.332  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.575   3.310   1.534  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.175   4.462   1.129  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.794   4.364  -0.436  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.435   5.494  -0.636  0.00  0.00           H+0
HETATM   61  H   UNK     0      -8.487   6.474   0.618  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.386   1.924  -1.107  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.607   2.192  -2.472  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.136   0.016  -3.398  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.592   0.865  -3.008  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.259  -2.576  -2.939  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.074  -1.361  -3.458  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.087  -2.950  -0.820  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.770  -3.519  -2.436  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.341  -2.101  -0.818  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.085  -2.688  -3.524  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.575  -2.183  -2.735  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.457  -0.955  -3.548  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.231   0.125  -2.511  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.063   0.293   0.408  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.685   1.582  -0.721  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.505   1.065  -2.253  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.651   1.138  -1.046  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.285  -0.415  -1.872  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.583   1.091  -2.477  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.689  -0.353   1.118  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.305  -1.014   2.399  0.00  0.00           H+0
HETATM   83  H   UNK     0       7.397  -0.645   0.104  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.821  -2.558   1.658  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.560   0.291   3.031  0.00  0.00           H+0
HETATM   86  H   UNK     0       7.941   2.146   0.699  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.522   2.471   2.468  0.00  0.00           H+0
HETATM   88  H   UNK     0       6.285   1.820   1.268  0.00  0.00           H+0
HETATM   89  H   UNK     0       9.919   0.908   2.434  0.00  0.00           H+0
HETATM   90  H   UNK     0       9.268  -1.180   0.326  0.00  0.00           H+0
HETATM   91  H   UNK     0      13.069   0.415   1.410  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.709   0.244   0.455  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.201  -0.111   1.512  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.519  -2.605   1.107  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.916  -1.650   4.399  0.00  0.00           H+0
HETATM   96  H   UNK     0      -6.118  -2.250   3.218  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.239  -0.684   2.945  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.054  -4.291   2.500  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.045  -6.350   3.649  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    1    3   51   52                                             
CONECT    3    2    4   53   54                                             
CONECT    4    3    5   55   56                                             
CONECT    5    4    6   14   39                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   57   58                                             
CONECT   10    9   11   59   60                                             
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   61                                                       
CONECT   14    5   15   62   63                                             
CONECT   15   14   16   64   65                                             
CONECT   16   15   17   38   37                                             
CONECT   17   16   18   66   67                                             
CONECT   18   17   19   68   69                                             
CONECT   19   18   20   21   70                                             
CONECT   20   19   71   72   73                                             
CONECT   21   19   22   37   74                                             
CONECT   22   21   23   75   76                                             
CONECT   23   22   24   77                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   78   79   80                                             
CONECT   26   24   27   81                                                  
CONECT   27   26   28   82                                                  
CONECT   28   27   29   30   83                                             
CONECT   29   28   84                                                       
CONECT   30   28   31   32   85                                             
CONECT   31   30   86   87   88                                             
CONECT   32   30   33   89                                                  
CONECT   33   32   34   90                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   91                                                       
CONECT   37   21   16                                                       
CONECT   38   16   39                                                       
CONECT   39   38   40    5   92                                             
CONECT   40   39   41   93                                                  
CONECT   41   40   42   94                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42   95   96   97                                             
CONECT   44   42   45   98                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   99                                                       
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    2                                                            
CONECT   52    2                                                            
CONECT   53    3                                                            
CONECT   54    3                                                            
CONECT   55    4                                                            
CONECT   56    4                                                            
CONECT   57    9                                                            
CONECT   58    9                                                            
CONECT   59   10                                                            
CONECT   60   10                                                            
CONECT   61   13                                                            
CONECT   62   14                                                            
CONECT   63   14                                                            
CONECT   64   15                                                            
CONECT   65   15                                                            
CONECT   66   17                                                            
CONECT   67   17                                                            
CONECT   68   18                                                            
CONECT   69   18                                                            
CONECT   70   19                                                            
CONECT   71   20                                                            
CONECT   72   20                                                            
CONECT   73   20                                                            
CONECT   74   21                                                            
CONECT   75   22                                                            
CONECT   76   22                                                            
CONECT   77   23                                                            
CONECT   78   25                                                            
CONECT   79   25                                                            
CONECT   80   25                                                            
CONECT   81   26                                                            
CONECT   82   27                                                            
CONECT   83   28                                                            
CONECT   84   29                                                            
CONECT   85   30                                                            
CONECT   86   31                                                            
CONECT   87   31                                                            
CONECT   88   31                                                            
CONECT   89   32                                                            
CONECT   90   33                                                            
CONECT   91   36                                                            
CONECT   92   39                                                            
CONECT   93   40                                                            
CONECT   94   41                                                            
CONECT   95   43                                                            
CONECT   96   43                                                            
CONECT   97   43                                                            
CONECT   98   44                                                            
CONECT   99   47                                                            
MASTER        0    0    0    0    0    0    0    0   99    0  200    0
END

RDKit          3D

99100  0  0  0  0  0  0  0  0999 V2000
   -7.0039    0.3896   -2.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4873   -0.7986   -2.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4682   -0.3386   -1.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3207    0.3358   -1.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2482    0.8690   -0.8597 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8278    1.8070    0.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4899    2.9509   -0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6292    3.2493   -1.5072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0617    3.8669    0.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9807    4.8782    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5644    5.8075    1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2357    5.7989    2.3164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5176    6.7419    0.7151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1739    1.4629   -1.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5192    0.3808   -2.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0833   -0.7620   -1.6983 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5314   -1.8544   -2.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5181   -2.6645   -1.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092   -1.7414   -1.6553 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5437   -1.8889   -2.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2022   -0.3420   -1.4896 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1373    0.5325   -0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4654    0.6474   -1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6468    0.3195   -0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8763    0.5433   -1.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7193   -0.2301    0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6581   -0.6338    1.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1005   -0.6639    1.1382 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5818   -1.9219    1.6698 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8230    0.4062    1.9162 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3563    1.8035    1.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781    0.2758    1.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8571   -0.5515    0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3366   -0.6103    0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8818   -1.4159    0.1011 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1364    0.1753    1.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0294   -0.3356   -0.8912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0735   -1.2294   -0.8477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837   -0.2333   -0.0446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4456   -0.7219    1.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2876   -1.9445    1.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0722   -2.5091    2.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1255   -1.7251    3.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8512   -3.7459    3.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5719   -4.3927    4.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4929   -3.8282    4.7249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2122   -5.7194    4.4118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2060    1.1946   -2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2920    0.8065   -3.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9724    0.1139   -3.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3433   -1.2498   -1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0506   -1.5509   -2.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9967    0.3958   -0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2118   -1.2502   -0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990   -0.3322   -2.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7417    1.1821   -2.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5753    3.3101    1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1747    4.4624    1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7941    4.3637   -0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4351    5.4943   -0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4872    6.4740    0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    1.9241   -1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6074    2.1915   -2.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1357    0.0156   -3.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5918    0.8646   -3.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2589   -2.5764   -2.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737   -1.3613   -3.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0867   -2.9500   -0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704   -3.5185   -2.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3414   -2.1008   -0.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0846   -2.6882   -3.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5745   -2.1830   -2.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4573   -0.9549   -3.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2312    0.1248   -2.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0631    0.2934    0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6850    1.5817   -0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5053    1.0647   -2.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6509    1.1380   -1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2846   -0.4150   -1.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5832    1.0908   -2.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6887   -0.3530    1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052   -1.0137    2.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3975   -0.6448    0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8205   -2.5581    1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5599    0.2913    3.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9414    2.1457    0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5218    2.4711    2.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2851    1.8199    1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9194    0.9080    2.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2682   -1.1795    0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0688    0.4154    1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7088    0.2440    0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2009   -0.1106    1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5190   -2.6053    1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9156   -1.6498    4.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1183   -2.2497    3.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2392   -0.6844    2.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0536   -4.2909    2.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0452   -6.3502    3.6488 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  1
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  5 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 21 37  1  0
 16 38  1  1
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 39  5  1  0
 37 16  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  0
  3 54  1  0
  4 55  1  0
  4 56  1  0
  9 57  1  0
  9 58  1  0
 10 59  1  0
 10 60  1  0
 13 61  1  0
 14 62  1  0
 14 63  1  0
 15 64  1  0
 15 65  1  0
 17 66  1  0
 17 67  1  0
 18 68  1  0
 18 69  1  0
 19 70  1  1
 20 71  1  0
 20 72  1  0
 20 73  1  0
 21 74  1  6
 22 75  1  0
 22 76  1  0
 23 77  1  0
 25 78  1  0
 25 79  1  0
 25 80  1  0
 26 81  1  0
 27 82  1  0
 28 83  1  6
 29 84  1  0
 30 85  1  1
 31 86  1  0
 31 87  1  0
 31 88  1  0
 32 89  1  0
 33 90  1  0
 36 91  1  0
 39 92  1  1
 40 93  1  0
 41 94  1  0
 43 95  1  0
 43 96  1  0
 43 97  1  0
 44 98  1  0
 47 99  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
10-[9-Butyl-8-(4-carboxy-3-methylbuta-1,3-dien-1-yl)-9-[(3-carboxypropanoyl)oxy]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoate	Generator

Chemical Formula

C₃₆H₅₂O₁₁

Average Mass

660.8010 Da

Monoisotopic Mass

660.35096 Da

IUPAC Name

(2E,4R,5S,6Z,8Z)-10-[(2S,3R,6S,8R,9S)-9-butyl-8-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dien-1-yl]-9-[(3-carboxypropanoyl)oxy]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCC1(CCC2(CCC(C)C(CC=C(C)C=CC(O)C(C)C=CC(O)=O)O2)OC1C=CC(C)=CC(O)=O)OC(=O)CCC(O)=O

InChI Identifier

InChI=1S/C36H52O11/c1-6-7-19-35(47-34(44)17-16-32(40)41)21-22-36(46-30(35)14-10-25(3)23-33(42)43)20-18-27(5)29(45-36)13-9-24(2)8-12-28(37)26(4)11-15-31(38)39/h8-12,14-15,23,26-30,37H,6-7,13,16-22H2,1-5H3,(H,38,39)(H,40,41)(H,42,43)

InChI Key

ZESGNAJSBDILTB-UHFFFAOYSA-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.	Bacteria	KNApSAcK
Streptomyces sp. SN-593	NPAtlas	1429227

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.79	ALOGPS
logP	5.94	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	3.77	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	176.89 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	179.41 m³·mol⁻¹	ChemAxon
Polarizability	74.24 Å³	ChemAxon
Number of Rings	2	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

NPA010078

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131810

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Reveromycin A (NP0004851)

MOL for NP0004851 (Reveromycin A)

3D MOL for NP0004851 (Reveromycin A)

3D SDF for NP0004851 (Reveromycin A)

3D-SDF for NP0004851 (Reveromycin A)

PDB for NP0004851 (Reveromycin A)

3D PDB for NP0004851 (Reveromycin A)

SMILES for NP0004851 (Reveromycin A)

INCHI for NP0004851 (Reveromycin A)

Structure for NP0004851 (Reveromycin A)

3D Structure for NP0004851 (Reveromycin A)