NP-MRD: Showing NP-Card for Griseochelin (NP0021855)

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Record Information

Version

2.0

Created at

2021-01-06 07:06:34 UTC

Updated at

2021-07-15 17:37:28 UTC

NP-MRD ID

NP0021855

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Griseochelin

Provided By

NPAtlas

Description

Griseochelin is found in Streptomyces and Streptomyces griseus. Griseochelin was first documented in 1984 (PMID: 6434502). Based on a literature review very few articles have been published on 2-{5-methyl-6-[(10E,14E)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl}propanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108023D          

100100  0  0  0  0            999 V2000
    8.6576    1.6714   -3.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2290    0.8176   -2.3557 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3286    0.7182   -1.3340 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9302   -0.1902   -0.1365 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0365   -0.2523    0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5626   -0.0111    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0839    0.1368    1.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9518    0.1398    2.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5942    0.3440    1.7025 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4838    1.7004    2.0701 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7541    0.1155    0.5032 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9235   -1.3396    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982    0.2765    0.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085    1.1340    0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0558    1.3123    0.6212 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1774    0.9922   -0.5572 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2800   -0.3782   -1.0752 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5810   -0.7037   -1.5073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319   -1.5064   -0.2575 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0124   -2.7742   -1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6536   -1.3218    0.2597 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6674   -0.1800    1.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7058   -1.1998   -0.7557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8312   -2.4464   -1.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0194   -0.6207   -0.4632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7337   -0.6626   -1.7183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9186   -1.1437    0.5843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3446   -1.0171    1.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3108   -0.4967    0.4888 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1803    0.8406    0.6665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3476    1.5437    0.8681 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4567    2.7566   -0.0629 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4309    2.3395   -1.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3499    3.6756    0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5281    3.4175    1.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2524    4.8532   -0.4397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6033    0.7246    0.7905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4352   -0.3991    1.8064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2902   -1.2460    1.2789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9700   -2.3116    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9264    2.7011   -3.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4684    1.1825   -4.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9661   -0.1832   -2.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3025    1.2690   -1.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5012    1.7575   -0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2485    0.3038   -1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9600   -1.2269   -0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1509    0.5363    1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0251   -0.1505    0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1622   -1.3025    1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6094   -0.7405    2.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4106    1.1133    2.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2622   -0.2578    2.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3469    2.2021    1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9468    0.8374   -0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9176   -1.4186   -1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0264   -1.9529    0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7721   -1.8361    0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872   -0.3262    1.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9676    1.7194   -0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8268    0.8015    1.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9414    2.4111    0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8634    1.3371   -0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5756    1.6646   -1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129   -0.4066   -2.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9877   -1.4417   -1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4071   -1.6142    0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573   -3.6042   -0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0270   -3.1737   -0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357   -2.5931   -2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8615   -2.1929    0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2573   -0.4517   -1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0520   -2.5169   -2.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9490   -3.3348   -1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7890   -2.3852   -2.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8625    0.5016   -0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1403   -0.2405   -2.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0737   -2.2771    0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5896   -1.7390    2.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1583   -1.1529    2.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0410    0.0567    2.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6138   -0.6250   -0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2978    1.9641    1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4245    3.2583    0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4561    1.8305   -1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2701    1.6481   -1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5118    3.2602   -2.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1811    4.8377   -1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4355    1.3628    1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8106    0.3269   -0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1177    0.0444    2.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3906   -0.9586    1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3746   -3.2491    0.3795 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
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
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M  END

     RDKit          3D

100100  0  0  0  0  0  0  0  0999 V2000
    8.6576    1.6714   -3.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2290    0.8176   -2.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3286    0.7182   -1.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9302   -0.1902   -0.1365 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0365   -0.2523    0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5626   -0.0111    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0839    0.1368    1.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9518    0.1398    2.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5942    0.3440    1.7025 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4838    1.7004    2.0701 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7541    0.1155    0.5032 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042108023D          

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 39 29  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  2 44  1  0  0  0  0
  2 45  1  0  0  0  0
  3 46  1  0  0  0  0
  3 47  1  0  0  0  0
  4 48  1  6  0  0  0
  5 49  1  0  0  0  0
  5 50  1  0  0  0  0
  5 51  1  0  0  0  0
  6 52  1  0  0  0  0
  8 53  1  0  0  0  0
  8 54  1  0  0  0  0
  8 55  1  0  0  0  0
  9 56  1  1  0  0  0
 10 57  1  0  0  0  0
 11 58  1  6  0  0  0
 12 59  1  0  0  0  0
 12 60  1  0  0  0  0
 12 61  1  0  0  0  0
 13 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
 16 66  1  0  0  0  0
 16 67  1  0  0  0  0
 17 68  1  6  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  1  0  0  0
 22 75  1  0  0  0  0
 23 76  1  6  0  0  0
 24 77  1  0  0  0  0
 24 78  1  0  0  0  0
 24 79  1  0  0  0  0
 25 80  1  1  0  0  0
 26 81  1  0  0  0  0
 27 82  1  6  0  0  0
 28 83  1  0  0  0  0
 28 84  1  0  0  0  0
 28 85  1  0  0  0  0
 29 86  1  6  0  0  0
 31 87  1  1  0  0  0
 32 88  1  1  0  0  0
 33 89  1  0  0  0  0
 33 90  1  0  0  0  0
 33 91  1  0  0  0  0
 36 92  1  0  0  0  0
 37 93  1  0  0  0  0
 37 94  1  0  0  0  0
 38 95  1  0  0  0  0
 38 96  1  0  0  0  0
 39 97  1  1  0  0  0
 40 98  1  0  0  0  0
 40 99  1  0  0  0  0
 40100  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021855

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(C([H])([H])[H])[C@]1([H])O[C@@]([H])([C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])C(\[H])=C(/[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C(=C(/[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H60O7/c1-10-13-19(2)18-22(5)29(35)20(3)14-11-12-15-27(34)23(6)30(36)25(8)31(37)26(9)32-21(4)16-17-28(40-32)24(7)33(38)39/h11,14,18-21,23-32,34-37H,10,12-13,15-17H2,1-9H3,(H,38,39)/b14-11+,22-18+/t19-,20+,21-,23+,24+,25-,26-,27-,28-,29+,30-,31-,32-/m1/s1

> <INCHI_KEY>
XMCIULDTDFJACK-YADMGGFDSA-N

> <FORMULA>
C33H60O7

> <MOLECULAR_WEIGHT>
568.836

> <EXACT_MASS>
568.433904272

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
67.41234033835113

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2R,5R,6R)-5-methyl-6-[(2R,3R,4R,5R,6S,7R,10E,12S,13S,14E,16R)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoic acid

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
5.709965738666666

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.155254958115567

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.445573242996482

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1467275927628213

> <JCHEM_POLAR_SURFACE_AREA>
127.45

> <JCHEM_REFRACTIVITY>
162.3914000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2R,5R,6R)-5-methyl-6-[(2R,3R,4R,5R,6S,7R,10E,12S,13S,14E,16R)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

100100  0  0  0  0  0  0  0  0999 V2000
    8.6576    1.6714   -3.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2290    0.8176   -2.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3286    0.7182   -1.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9302   -0.1902   -0.1365 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0365   -0.2523    0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5626   -0.0111    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0839    0.1368    1.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9518    0.1398    2.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5942    0.3440    1.7025 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4838    1.7004    2.0701 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7541    0.1155    0.5032 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9235   -1.3396    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982    0.2765    0.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085    1.1340    0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0558    1.3123    0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1774    0.9922   -0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800   -0.3782   -1.0752 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5810   -0.7037   -1.5073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319   -1.5064   -0.2575 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0124   -2.7742   -1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6536   -1.3218    0.2597 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6674   -0.1800    1.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7058   -1.1998   -0.7557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8312   -2.4464   -1.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0194   -0.6207   -0.4632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7337   -0.6626   -1.7183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9186   -1.1437    0.5843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3446   -1.0171    1.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3108   -0.4967    0.4888 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1803    0.8406    0.6665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3476    1.5437    0.8681 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4567    2.7566   -0.0629 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4309    2.3395   -1.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3499    3.6756    0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5281    3.4175    1.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2524    4.8532   -0.4397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6033    0.7246    0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4352   -0.3991    1.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2902   -1.2460    1.2789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9700   -2.3116    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9264    2.7011   -3.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4684    1.1825   -4.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7755    1.7744   -4.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9661   -0.1832   -2.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3025    1.2690   -1.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5012    1.7575   -0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2485    0.3038   -1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9600   -1.2269   -0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1509    0.5363    1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0251   -0.1505    0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1622   -1.3025    1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7641    0.0138   -0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2545   -0.0078    3.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6094   -0.7405    2.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4106    1.1133    2.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2622   -0.2578    2.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3469    2.2021    1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9468    0.8374   -0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9176   -1.4186   -1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0264   -1.9529    0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7721   -1.8361    0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872   -0.3262    1.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9676    1.7194   -0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8268    0.8015    1.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9414    2.4111    0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8634    1.3371   -0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5756    1.6646   -1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129   -0.4066   -2.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9877   -1.4417   -1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4071   -1.6142    0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573   -3.6042   -0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0270   -3.1737   -0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357   -2.5931   -2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8615   -2.1929    0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4766   -0.4400    2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2573   -0.4517   -1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0520   -2.5169   -2.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9490   -3.3348   -1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7890   -2.3852   -2.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8625    0.5016   -0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1403   -0.2405   -2.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0737   -2.2771    0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5896   -1.7390    2.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1583   -1.1529    2.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0410    0.0567    2.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6138   -0.6250   -0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2978    1.9641    1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4245    3.2583    0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4561    1.8305   -1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2701    1.6481   -1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5118    3.2602   -2.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1811    4.8377   -1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4355    1.3628    1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8106    0.3269   -0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1177    0.0444    2.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3906   -0.9586    1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8622   -1.8056    2.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0174   -1.9071   -0.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9930   -2.5121    0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3746   -3.2491    0.3795 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 34 36  1  0
 31 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 29  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  6
  5 49  1  0
  5 50  1  0
  5 51  1  0
  6 52  1  0
  8 53  1  0
  8 54  1  0
  8 55  1  0
  9 56  1  1
 10 57  1  0
 11 58  1  6
 12 59  1  0
 12 60  1  0
 12 61  1  0
 13 62  1  0
 14 63  1  0
 15 64  1  0
 15 65  1  0
 16 66  1  0
 16 67  1  0
 17 68  1  6
 18 69  1  0
 19 70  1  1
 20 71  1  0
 20 72  1  0
 20 73  1  0
 21 74  1  1
 22 75  1  0
 23 76  1  6
 24 77  1  0
 24 78  1  0
 24 79  1  0
 25 80  1  1
 26 81  1  0
 27 82  1  6
 28 83  1  0
 28 84  1  0
 28 85  1  0
 29 86  1  6
 31 87  1  1
 32 88  1  1
 33 89  1  0
 33 90  1  0
 33 91  1  0
 36 92  1  0
 37 93  1  0
 37 94  1  0
 38 95  1  0
 38 96  1  0
 39 97  1  1
 40 98  1  0
 40 99  1  0
 40100  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       8.658   1.671  -3.537  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.229   0.818  -2.356  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.329   0.718  -1.334  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.930  -0.190  -0.137  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.037  -0.252   0.836  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.563  -0.011   0.257  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.084   0.137   1.467  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.952   0.140   2.662  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.594   0.344   1.702  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.484   1.700   2.070  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.754   0.116   0.503  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.923  -1.340   0.060  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.298   0.277   0.881  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.509   1.134   0.263  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.056   1.312   0.621  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.177   0.992  -0.557  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.280  -0.378  -1.075  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.581  -0.704  -1.507  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.232  -1.506  -0.258  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.012  -2.774  -1.014  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.654  -1.322   0.260  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.667  -0.180   1.084  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.706  -1.200  -0.756  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.831  -2.446  -1.644  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.019  -0.621  -0.463  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.734  -0.663  -1.718  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.919  -1.144   0.584  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.345  -1.017   1.956  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.311  -0.497   0.489  0.00  0.00           C+0
HETATM   30  O   UNK     0      -6.180   0.841   0.667  0.00  0.00           O+0
HETATM   31  C   UNK     0      -7.348   1.544   0.868  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.457   2.757  -0.063  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.431   2.340  -1.515  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.350   3.676   0.290  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.528   3.418   1.205  0.00  0.00           O+0
HETATM   36  O   UNK     0      -6.252   4.853  -0.440  0.00  0.00           O+0
HETATM   37  C   UNK     0      -8.603   0.725   0.791  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.435  -0.399   1.806  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.290  -1.246   1.279  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.970  -2.312   0.394  0.00  0.00           C+0
HETATM   41  H   UNK     0       8.926   2.701  -3.206  0.00  0.00           H+0
HETATM   42  H   UNK     0       9.468   1.183  -4.090  0.00  0.00           H+0
HETATM   43  H   UNK     0       7.776   1.774  -4.199  0.00  0.00           H+0
HETATM   44  H   UNK     0       7.966  -0.183  -2.736  0.00  0.00           H+0
HETATM   45  H   UNK     0       7.303   1.269  -1.936  0.00  0.00           H+0
HETATM   46  H   UNK     0       9.501   1.758  -0.942  0.00  0.00           H+0
HETATM   47  H   UNK     0      10.248   0.304  -1.774  0.00  0.00           H+0
HETATM   48  H   UNK     0       8.960  -1.227  -0.661  0.00  0.00           H+0
HETATM   49  H   UNK     0      10.151   0.536   1.564  0.00  0.00           H+0
HETATM   50  H   UNK     0      11.025  -0.151   0.224  0.00  0.00           H+0
HETATM   51  H   UNK     0      10.162  -1.303   1.216  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.764   0.014  -0.558  0.00  0.00           H+0
HETATM   53  H   UNK     0       7.255  -0.008   3.576  0.00  0.00           H+0
HETATM   54  H   UNK     0       8.609  -0.741   2.769  0.00  0.00           H+0
HETATM   55  H   UNK     0       8.411   1.113   2.906  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.262  -0.258   2.570  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.347   2.202   1.218  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.947   0.837  -0.293  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.918  -1.419  -1.043  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.026  -1.953   0.378  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.772  -1.836   0.559  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.887  -0.326   1.678  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.968   1.719  -0.535  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.827   0.802   1.549  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.941   2.411   0.816  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.863   1.337  -0.443  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.576   1.665  -1.383  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.313  -0.407  -2.044  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.988  -1.442  -1.033  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.407  -1.614   0.695  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.657  -3.604  -0.806  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.027  -3.174  -0.651  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.236  -2.593  -2.094  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.861  -2.193   0.914  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.477  -0.440   2.041  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.257  -0.452  -1.534  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.052  -2.517  -2.405  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.949  -3.335  -1.016  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.789  -2.385  -2.232  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.862   0.502  -0.350  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.140  -0.241  -2.418  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.074  -2.277   0.460  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.590  -1.739   2.252  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.158  -1.153   2.752  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.041   0.057   2.172  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.614  -0.625  -0.610  0.00  0.00           H+0
HETATM   87  H   UNK     0      -7.298   1.964   1.895  0.00  0.00           H+0
HETATM   88  H   UNK     0      -8.425   3.258   0.216  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.456   1.831  -1.673  0.00  0.00           H+0
HETATM   90  H   UNK     0      -8.270   1.648  -1.683  0.00  0.00           H+0
HETATM   91  H   UNK     0      -7.512   3.260  -2.113  0.00  0.00           H+0
HETATM   92  H   UNK     0      -6.181   4.838  -1.450  0.00  0.00           H+0
HETATM   93  H   UNK     0      -9.435   1.363   1.150  0.00  0.00           H+0
HETATM   94  H   UNK     0      -8.811   0.327  -0.222  0.00  0.00           H+0
HETATM   95  H   UNK     0      -8.118   0.044   2.749  0.00  0.00           H+0
HETATM   96  H   UNK     0      -9.391  -0.959   1.856  0.00  0.00           H+0
HETATM   97  H   UNK     0      -6.862  -1.806   2.111  0.00  0.00           H+0
HETATM   98  H   UNK     0      -8.017  -1.907  -0.640  0.00  0.00           H+0
HETATM   99  H   UNK     0      -8.993  -2.512   0.770  0.00  0.00           H+0
HETATM  100  H   UNK     0      -7.375  -3.249   0.380  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3   44   45                                             
CONECT    3    2    4   46   47                                             
CONECT    4    3    5    6   48                                             
CONECT    5    4   49   50   51                                             
CONECT    6    4    7   52                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7   53   54   55                                             
CONECT    9    7   10   11   56                                             
CONECT   10    9   57                                                       
CONECT   11    9   12   13   58                                             
CONECT   12   11   59   60   61                                             
CONECT   13   11   14   62                                                  
CONECT   14   13   15   63                                                  
CONECT   15   14   16   64   65                                             
CONECT   16   15   17   66   67                                             
CONECT   17   16   18   19   68                                             
CONECT   18   17   69                                                       
CONECT   19   17   20   21   70                                             
CONECT   20   19   71   72   73                                             
CONECT   21   19   22   23   74                                             
CONECT   22   21   75                                                       
CONECT   23   21   24   25   76                                             
CONECT   24   23   77   78   79                                             
CONECT   25   23   26   27   80                                             
CONECT   26   25   81                                                       
CONECT   27   25   28   29   82                                             
CONECT   28   27   83   84   85                                             
CONECT   29   27   30   39   86                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   37   87                                             
CONECT   32   31   33   34   88                                             
CONECT   33   32   89   90   91                                             
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   92                                                       
CONECT   37   31   38   93   94                                             
CONECT   38   37   39   95   96                                             
CONECT   39   38   40   29   97                                             
CONECT   40   39   98   99  100                                             
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    2                                                            
CONECT   45    2                                                            
CONECT   46    3                                                            
CONECT   47    3                                                            
CONECT   48    4                                                            
CONECT   49    5                                                            
CONECT   50    5                                                            
CONECT   51    5                                                            
CONECT   52    6                                                            
CONECT   53    8                                                            
CONECT   54    8                                                            
CONECT   55    8                                                            
CONECT   56    9                                                            
CONECT   57   10                                                            
CONECT   58   11                                                            
CONECT   59   12                                                            
CONECT   60   12                                                            
CONECT   61   12                                                            
CONECT   62   13                                                            
CONECT   63   14                                                            
CONECT   64   15                                                            
CONECT   65   15                                                            
CONECT   66   16                                                            
CONECT   67   16                                                            
CONECT   68   17                                                            
CONECT   69   18                                                            
CONECT   70   19                                                            
CONECT   71   20                                                            
CONECT   72   20                                                            
CONECT   73   20                                                            
CONECT   74   21                                                            
CONECT   75   22                                                            
CONECT   76   23                                                            
CONECT   77   24                                                            
CONECT   78   24                                                            
CONECT   79   24                                                            
CONECT   80   25                                                            
CONECT   81   26                                                            
CONECT   82   27                                                            
CONECT   83   28                                                            
CONECT   84   28                                                            
CONECT   85   28                                                            
CONECT   86   29                                                            
CONECT   87   31                                                            
CONECT   88   32                                                            
CONECT   89   33                                                            
CONECT   90   33                                                            
CONECT   91   33                                                            
CONECT   92   36                                                            
CONECT   93   37                                                            
CONECT   94   37                                                            
CONECT   95   38                                                            
CONECT   96   38                                                            
CONECT   97   39                                                            
CONECT   98   40                                                            
CONECT   99   40                                                            
CONECT  100   40                                                            
MASTER        0    0    0    0    0    0    0    0  100    0  200    0
END

RDKit          3D

100100  0  0  0  0  0  0  0  0999 V2000
    8.6576    1.6714   -3.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2290    0.8176   -2.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3286    0.7182   -1.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9302   -0.1902   -0.1365 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0365   -0.2523    0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5626   -0.0111    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0839    0.1368    1.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9518    0.1398    2.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5942    0.3440    1.7025 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4838    1.7004    2.0701 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7541    0.1155    0.5032 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9235   -1.3396    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982    0.2765    0.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085    1.1340    0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0558    1.3123    0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1774    0.9922   -0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800   -0.3782   -1.0752 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5810   -0.7037   -1.5073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319   -1.5064   -0.2575 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0124   -2.7742   -1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6536   -1.3218    0.2597 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6674   -0.1800    1.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7058   -1.1998   -0.7557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8312   -2.4464   -1.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0194   -0.6207   -0.4632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7337   -0.6626   -1.7183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9186   -1.1437    0.5843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3446   -1.0171    1.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3108   -0.4967    0.4888 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1803    0.8406    0.6665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3476    1.5437    0.8681 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4567    2.7566   -0.0629 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4309    2.3395   -1.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3499    3.6756    0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5281    3.4175    1.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2524    4.8532   -0.4397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6033    0.7246    0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4352   -0.3991    1.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2902   -1.2460    1.2789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9700   -2.3116    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9264    2.7011   -3.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4684    1.1825   -4.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7755    1.7744   -4.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9661   -0.1832   -2.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3025    1.2690   -1.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5012    1.7575   -0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2485    0.3038   -1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9600   -1.2269   -0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1509    0.5363    1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0251   -0.1505    0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1622   -1.3025    1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7641    0.0138   -0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2545   -0.0078    3.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6094   -0.7405    2.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4106    1.1133    2.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2622   -0.2578    2.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3469    2.2021    1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9468    0.8374   -0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9176   -1.4186   -1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0264   -1.9529    0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7721   -1.8361    0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872   -0.3262    1.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9676    1.7194   -0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8268    0.8015    1.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9414    2.4111    0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8634    1.3371   -0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5756    1.6646   -1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129   -0.4066   -2.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9877   -1.4417   -1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4071   -1.6142    0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573   -3.6042   -0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0270   -3.1737   -0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357   -2.5931   -2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8615   -2.1929    0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4766   -0.4400    2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2573   -0.4517   -1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0520   -2.5169   -2.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9490   -3.3348   -1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7890   -2.3852   -2.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8625    0.5016   -0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1403   -0.2405   -2.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0737   -2.2771    0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5896   -1.7390    2.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1583   -1.1529    2.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0410    0.0567    2.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6138   -0.6250   -0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2978    1.9641    1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4245    3.2583    0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4561    1.8305   -1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2701    1.6481   -1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5118    3.2602   -2.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1811    4.8377   -1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4355    1.3628    1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8106    0.3269   -0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1177    0.0444    2.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3906   -0.9586    1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8622   -1.8056    2.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0174   -1.9071   -0.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9930   -2.5121    0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3746   -3.2491    0.3795 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
2-{5-methyl-6-[(10E,14E)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl}propanoate	Generator
Zincophorin	MeSH
Antibiotic m144255	MeSH

Chemical Formula

C₃₃H₆₀O₇

Average Mass

568.8360 Da

Monoisotopic Mass

568.43390 Da

IUPAC Name

(2S)-2-[(2R,5R,6R)-5-methyl-6-[(2R,3R,4R,5R,6S,7R,10E,12S,13S,14E,16R)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoic acid

Traditional Name

(2S)-2-[(2R,5R,6R)-5-methyl-6-[(2R,3R,4R,5R,6S,7R,10E,12S,13S,14E,16R)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

CCCC(C)\C=C(/C)C(O)C(C)\C=C\CCC(O)C(C)C(O)C(C)C(O)C(C)C1OC(CCC1C)C(C)C(O)=O

InChI Identifier

InChI=1S/C33H60O7/c1-10-13-19(2)18-22(5)29(35)20(3)14-11-12-15-27(34)23(6)30(36)25(8)31(37)26(9)32-21(4)16-17-28(40-32)24(7)33(38)39/h11,14,18-21,23-32,34-37H,10,12-13,15-17H2,1-9H3,(H,38,39)/b14-11+,22-18+

InChI Key

XMCIULDTDFJACK-YADMGGFDSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces	NPAtlas	6434502
Streptomyces griseus	Bacteria	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.83	ALOGPS
logP	5.71	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.45	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	127.45 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	162.39 m³·mol⁻¹	ChemAxon
Polarizability	67.41 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA014465

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4943100

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6438636

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Grafe U, Schade W, Roth M, Radics L, Incze M, Ujszaszy K: Griseochelin, a novel carboxylic acid antibiotic from Streptomyces griseus. J Antibiot (Tokyo). 1984 Aug;37(8):836-46. doi: 10.7164/antibiotics.37.836. [PubMed:6434502 ]

Showing NP-Card for Griseochelin (NP0021855)

MOL for NP0021855 (Griseochelin)

3D MOL for NP0021855 (Griseochelin)

3D SDF for NP0021855 (Griseochelin)

3D-SDF for NP0021855 (Griseochelin)

PDB for NP0021855 (Griseochelin)

3D PDB for NP0021855 (Griseochelin)

SMILES for NP0021855 (Griseochelin)

INCHI for NP0021855 (Griseochelin)

Structure for NP0021855 (Griseochelin)

3D Structure for NP0021855 (Griseochelin)