NP-MRD: Showing NP-Card for (2R,3S,2′R,3′R)-2,3,2′,3′-tetrahydroxy-β,β-caroten-4-one (NP0022902)

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Record Information

Version

2.0

Created at

2021-01-06 08:03:31 UTC

Updated at

2021-07-15 17:40:18 UTC

NP-MRD ID

NP0022902

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2R,3S,2′R,3′R)-2,3,2′,3′-tetrahydroxy-β,β-caroten-4-one

Provided By

NPAtlas

Description

(2R,3S,2′R,3′R)-2,3,2′,3′-tetrahydroxy-β,β-caroten-4-one is found in Bacterium, Rhizobium and Rhizobium lupini. Based on a literature review very few articles have been published on (5R,6S)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-5,6-dihydroxy-2,4,4-trimethylcyclohex-2-en-1-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108123D          

 99100  0  0  0  0            999 V2000
   11.9645    1.0747   -2.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3727    0.8629   -0.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4540    0.6186    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1022    0.5960   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9613    0.3918    0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6762    0.4367   -0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5125    0.7448   -1.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5447    0.1818    0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2574    0.2265   -0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1520   -0.0207    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8116    0.0091   -0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5448    0.3819   -1.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7100   -0.3033    0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767   -0.2163   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3991   -0.6020   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2129   -0.4192   -0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4090   -0.8551   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.0397   -1.5165   -0.5506 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.2322    1.5626   -0.5228 C   0  0  2  0  0  0  0  0  0  0  0  0
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  -12.2213    0.6795   -2.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9413    0.4789    1.5172 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.0461   -0.1516    2.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2679   -0.2839    1.6539 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9934   -1.6081    1.9602 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1141   -0.2303    0.4294 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4481   -0.1202    0.8214 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7981    0.9451   -0.4276 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5169    0.1559   -2.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8543    1.2646   -2.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9697    0.7653   -1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1953   -0.1391   -2.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3105    0.1324   -1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4490   -0.9378    1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362   -0.1046   -1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7543   -2.3667    1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3161   -0.8171    2.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0369   -2.0256    2.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4702   -0.0059   -0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5376   -1.6317    1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7992    0.0654   -0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2636   -2.1294    2.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.2412    2.1407   -1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.2739    0.7772   -3.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9196    1.4350   -3.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6646   -0.3157   -2.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8593    2.6658    1.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2320    2.0397    2.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5398    2.1395    2.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2924    0.5217    2.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7080   -0.5306    3.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5765   -1.0592    2.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7853    0.1619    2.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0346   -1.1481   -0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

 99100  0  0  0  0  0  0  0  0999 V2000
   11.9645    1.0747   -2.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3727    0.8629   -0.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4540    0.6186    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1022    0.5960   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9613    0.3918    0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6762    0.4367   -0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5125    0.7448   -1.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5447    0.1818    0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2574    0.2265   -0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1520   -0.0207    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8116    0.0091   -0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5448    0.3819   -1.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3767   -0.2163   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2679   -0.2839    1.6539 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9934   -1.6081    1.9602 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042108123D          

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 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45  2  1  0  0  0  0
 35 26  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  4 49  1  0  0  0  0
  5 50  1  0  0  0  0
  7 51  1  0  0  0  0
  7 52  1  0  0  0  0
  7 53  1  0  0  0  0
  8 54  1  0  0  0  0
  9 55  1  0  0  0  0
 10 56  1  0  0  0  0
 12 57  1  0  0  0  0
 12 58  1  0  0  0  0
 12 59  1  0  0  0  0
 13 60  1  0  0  0  0
 14 61  1  0  0  0  0
 15 62  1  0  0  0  0
 16 63  1  0  0  0  0
 18 64  1  0  0  0  0
 18 65  1  0  0  0  0
 18 66  1  0  0  0  0
 19 67  1  0  0  0  0
 20 68  1  0  0  0  0
 21 69  1  0  0  0  0
 23 70  1  0  0  0  0
 23 71  1  0  0  0  0
 23 72  1  0  0  0  0
 24 73  1  0  0  0  0
 25 74  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 28 77  1  0  0  0  0
 31 78  1  6  0  0  0
 32 79  1  0  0  0  0
 33 80  1  1  0  0  0
 34 81  1  0  0  0  0
 36 82  1  0  0  0  0
 36 83  1  0  0  0  0
 36 84  1  0  0  0  0
 37 85  1  0  0  0  0
 37 86  1  0  0  0  0
 37 87  1  0  0  0  0
 39 88  1  0  0  0  0
 39 89  1  0  0  0  0
 39 90  1  0  0  0  0
 40 91  1  0  0  0  0
 40 92  1  0  0  0  0
 40 93  1  0  0  0  0
 41 94  1  1  0  0  0
 42 95  1  0  0  0  0
 43 96  1  6  0  0  0
 44 97  1  0  0  0  0
 45 98  1  0  0  0  0
 45 99  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022902

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H54O5/c1-26(17-13-19-28(3)21-23-32-30(5)25-34(41)37(44)39(32,7)8)15-11-12-16-27(2)18-14-20-29(4)22-24-33-31(6)35(42)36(43)38(45)40(33,9)10/h11-24,34,36-38,41,43-45H,25H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,26-15+,27-16+,28-19+,29-20+/t34-,36-,37+,38+/m1/s1

> <INCHI_KEY>
XJWXMPXLYUAWJI-LKWSRBIKSA-N

> <FORMULA>
C40H54O5

> <MOLECULAR_WEIGHT>
614.867

> <EXACT_MASS>
614.397124839

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
74.91034097465743

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,6S)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-5,6-dihydroxy-2,4,4-trimethylcyclohex-2-en-1-one

> <ALOGPS_LOGP>
6.49

> <JCHEM_LOGP>
6.361020996999999

> <ALOGPS_LOGS>
-5.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.517807660750112

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.338094811893829

> <JCHEM_PKA_STRONGEST_BASIC>
-3.186529782276841

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
197.8817000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,6S)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-5,6-dihydroxy-2,4,4-trimethylcyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 99100  0  0  0  0  0  0  0  0999 V2000
   11.9645    1.0747   -2.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3727    0.8629   -0.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4540    0.6186    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1022    0.5960   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9613    0.3918    0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6762    0.4367   -0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5125    0.7448   -1.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5447    0.1818    0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2574    0.2265   -0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1520   -0.0207    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8116    0.0091   -0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5448    0.3819   -1.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7100   -0.3033    0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767   -0.2163   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6827   -0.5976    0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9971   -0.5238   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0945   -0.9209    0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0263   -1.5161    1.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3991   -0.6020   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5325   -1.0184    0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8024   -0.6468   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9853   -1.0496    0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1636   -1.9976    1.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2129   -0.4192   -0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4090   -0.8551   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6993   -0.3494   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.5704   -2.2892    0.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1029   -0.6911   -0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0397   -1.5165   -0.5506 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4552    0.7351   -0.7686 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.4241    1.1105    0.1812 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2322    1.5626   -0.5228 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.4148    2.8297   -1.0462 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9657    0.9088   -1.1662 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.9221    1.9995   -0.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2213    0.6795   -2.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9413    0.4789    1.5172 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1714    1.9288    2.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0461   -0.1516    2.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2679   -0.2839    1.6539 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9934   -1.6081    1.9602 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1141   -0.2303    0.4294 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4481   -0.1202    0.8214 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7981    0.9451   -0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5169    0.1559   -2.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2661    1.9254   -2.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8543    1.2646   -2.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9697    0.7653   -1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9553    0.1872    1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4370    1.1060   -2.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1953   -0.1391   -2.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7862    1.6085   -2.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6606   -0.0424    1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2175    0.4710   -1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2126   -0.2855    1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1299   -0.5214   -2.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4786    0.6120   -2.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8987    1.2755   -1.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360   -0.6078    1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3105    0.1324   -1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4490   -0.9378    1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362   -0.1046   -1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7543   -2.3667    1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3161   -0.8171    2.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0369   -2.0256    2.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4702   -0.0059   -0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5376   -1.6317    1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7992    0.0654   -0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2636   -2.1294    2.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3554   -3.0038    0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0450   -1.7816    2.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4081   -1.7210    0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.5386   -2.8249    0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1136   -2.0333    1.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -16.1555    0.4529    0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8593    2.6658    1.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2320    2.0397    2.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2924    0.5217    2.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7080   -0.5306    3.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5765   -1.0592    2.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7853    0.1619    2.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5309   -1.8964    2.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0346   -1.1481   -0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9403    0.3025    0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3880    0.8210   -1.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
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 33 35  1  0
 35 36  1  6
 35 37  1  0
  3 38  1  0
 38 39  1  1
 38 40  1  0
 38 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45  2  1  0
 35 26  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  5 50  1  0
  7 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  0
  9 55  1  0
 10 56  1  0
 12 57  1  0
 12 58  1  0
 12 59  1  0
 13 60  1  0
 14 61  1  0
 15 62  1  0
 16 63  1  0
 18 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  0
 20 68  1  0
 21 69  1  0
 23 70  1  0
 23 71  1  0
 23 72  1  0
 24 73  1  0
 25 74  1  0
 28 75  1  0
 28 76  1  0
 28 77  1  0
 31 78  1  6
 32 79  1  0
 33 80  1  1
 34 81  1  0
 36 82  1  0
 36 83  1  0
 36 84  1  0
 37 85  1  0
 37 86  1  0
 37 87  1  0
 39 88  1  0
 39 89  1  0
 39 90  1  0
 40 91  1  0
 40 92  1  0
 40 93  1  0
 41 94  1  1
 42 95  1  0
 43 96  1  6
 44 97  1  0
 45 98  1  0
 45 99  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      11.964   1.075  -2.234  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.373   0.863  -0.823  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.454   0.619   0.163  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.102   0.596  -0.301  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.961   0.392   0.284  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.676   0.437  -0.435  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.513   0.745  -1.869  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.545   0.182   0.275  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.257   0.227  -0.392  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.152  -0.021   0.224  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.812   0.009  -0.323  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.545   0.382  -1.750  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.710  -0.303   0.374  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.377  -0.216  -0.281  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.683  -0.598   0.468  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.997  -0.524  -0.086  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.095  -0.921   0.528  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.026  -1.516   1.889  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.399  -0.602  -0.050  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.532  -1.018   0.487  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.802  -0.647  -0.121  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.985  -1.050   0.249  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.164  -1.998   1.380  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.213  -0.419  -0.322  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.409  -0.855  -0.006  0.00  0.00           C+0
HETATM   26  C   UNK     0     -11.699  -0.349  -0.447  0.00  0.00           C+0
HETATM   27  C   UNK     0     -12.762  -1.051  -0.049  0.00  0.00           C+0
HETATM   28  C   UNK     0     -12.570  -2.289   0.811  0.00  0.00           C+0
HETATM   29  C   UNK     0     -14.103  -0.691  -0.447  0.00  0.00           C+0
HETATM   30  O   UNK     0     -15.040  -1.517  -0.551  0.00  0.00           O+0
HETATM   31  C   UNK     0     -14.455   0.735  -0.769  0.00  0.00           C+0
HETATM   32  O   UNK     0     -15.424   1.111   0.181  0.00  0.00           O+0
HETATM   33  C   UNK     0     -13.232   1.563  -0.523  0.00  0.00           C+0
HETATM   34  O   UNK     0     -13.415   2.830  -1.046  0.00  0.00           O+0
HETATM   35  C   UNK     0     -11.966   0.909  -1.166  0.00  0.00           C+0
HETATM   36  C   UNK     0     -10.922   2.000  -0.953  0.00  0.00           C+0
HETATM   37  C   UNK     0     -12.221   0.680  -2.628  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.941   0.479   1.517  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.171   1.929   2.023  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.046  -0.152   2.535  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.268  -0.284   1.654  0.00  0.00           C+0
HETATM   42  O   UNK     0      12.993  -1.608   1.960  0.00  0.00           O+0
HETATM   43  C   UNK     0      14.114  -0.230   0.429  0.00  0.00           C+0
HETATM   44  O   UNK     0      15.448  -0.120   0.821  0.00  0.00           O+0
HETATM   45  C   UNK     0      13.798   0.945  -0.428  0.00  0.00           C+0
HETATM   46  H   UNK     0      11.517   0.156  -2.627  0.00  0.00           H+0
HETATM   47  H   UNK     0      11.266   1.925  -2.371  0.00  0.00           H+0
HETATM   48  H   UNK     0      12.854   1.265  -2.882  0.00  0.00           H+0
HETATM   49  H   UNK     0       9.970   0.765  -1.402  0.00  0.00           H+0
HETATM   50  H   UNK     0       8.955   0.187   1.313  0.00  0.00           H+0
HETATM   51  H   UNK     0       8.437   1.106  -2.319  0.00  0.00           H+0
HETATM   52  H   UNK     0       7.195  -0.139  -2.462  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.786   1.609  -2.011  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.661  -0.042   1.319  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.218   0.471  -1.454  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.213  -0.286   1.295  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.130  -0.521  -2.291  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.479   0.612  -2.276  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.899   1.276  -1.850  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.836  -0.608   1.389  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.311   0.132  -1.270  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.449  -0.938   1.462  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.136  -0.105  -1.100  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.754  -2.367   1.914  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.316  -0.817   2.671  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.037  -2.026   2.063  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.470  -0.006  -0.956  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.538  -1.632   1.382  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.799   0.065  -0.982  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.264  -2.129   2.000  0.00  0.00           H+0
HETATM   71  H   UNK     0      -8.355  -3.004   0.913  0.00  0.00           H+0
HETATM   72  H   UNK     0      -9.045  -1.782   2.011  0.00  0.00           H+0
HETATM   73  H   UNK     0      -9.104   0.386  -1.017  0.00  0.00           H+0
HETATM   74  H   UNK     0     -10.408  -1.721   0.689  0.00  0.00           H+0
HETATM   75  H   UNK     0     -11.906  -2.996   0.245  0.00  0.00           H+0
HETATM   76  H   UNK     0     -13.539  -2.825   0.935  0.00  0.00           H+0
HETATM   77  H   UNK     0     -12.114  -2.033   1.782  0.00  0.00           H+0
HETATM   78  H   UNK     0     -14.887   0.794  -1.763  0.00  0.00           H+0
HETATM   79  H   UNK     0     -16.155   0.453   0.139  0.00  0.00           H+0
HETATM   80  H   UNK     0     -13.002   1.570   0.569  0.00  0.00           H+0
HETATM   81  H   UNK     0     -13.427   3.467  -0.283  0.00  0.00           H+0
HETATM   82  H   UNK     0     -10.241   2.141  -1.805  0.00  0.00           H+0
HETATM   83  H   UNK     0     -10.396   1.930   0.006  0.00  0.00           H+0
HETATM   84  H   UNK     0     -11.504   2.979  -0.903  0.00  0.00           H+0
HETATM   85  H   UNK     0     -11.274   0.777  -3.240  0.00  0.00           H+0
HETATM   86  H   UNK     0     -12.920   1.435  -3.063  0.00  0.00           H+0
HETATM   87  H   UNK     0     -12.665  -0.316  -2.852  0.00  0.00           H+0
HETATM   88  H   UNK     0      11.859   2.666   1.260  0.00  0.00           H+0
HETATM   89  H   UNK     0      13.232   2.040   2.277  0.00  0.00           H+0
HETATM   90  H   UNK     0      11.540   2.139   2.914  0.00  0.00           H+0
HETATM   91  H   UNK     0      10.292   0.522   2.982  0.00  0.00           H+0
HETATM   92  H   UNK     0      11.708  -0.531   3.412  0.00  0.00           H+0
HETATM   93  H   UNK     0      10.576  -1.059   2.137  0.00  0.00           H+0
HETATM   94  H   UNK     0      13.785   0.162   2.552  0.00  0.00           H+0
HETATM   95  H   UNK     0      13.531  -1.896   2.757  0.00  0.00           H+0
HETATM   96  H   UNK     0      14.035  -1.148  -0.218  0.00  0.00           H+0
HETATM   97  H   UNK     0      15.940   0.303   0.090  0.00  0.00           H+0
HETATM   98  H   UNK     0      14.388   0.821  -1.373  0.00  0.00           H+0
HETATM   99  H   UNK     0      13.986   1.919   0.041  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    1    3   45                                                  
CONECT    3    2    4   38                                                  
CONECT    4    3    5   49                                                  
CONECT    5    4    6   50                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   51   52   53                                             
CONECT    8    6    9   54                                                  
CONECT    9    8   10   55                                                  
CONECT   10    9   11   56                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   57   58   59                                             
CONECT   13   11   14   60                                                  
CONECT   14   13   15   61                                                  
CONECT   15   14   16   62                                                  
CONECT   16   15   17   63                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   64   65   66                                             
CONECT   19   17   20   67                                                  
CONECT   20   19   21   68                                                  
CONECT   21   20   22   69                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   70   71   72                                             
CONECT   24   22   25   73                                                  
CONECT   25   24   26   74                                                  
CONECT   26   25   27   35                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   75   76   77                                             
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33   78                                             
CONECT   32   31   79                                                       
CONECT   33   31   34   35   80                                             
CONECT   34   33   81                                                       
CONECT   35   33   36   37   26                                             
CONECT   36   35   82   83   84                                             
CONECT   37   35   85   86   87                                             
CONECT   38    3   39   40   41                                             
CONECT   39   38   88   89   90                                             
CONECT   40   38   91   92   93                                             
CONECT   41   38   42   43   94                                             
CONECT   42   41   95                                                       
CONECT   43   41   44   45   96                                             
CONECT   44   43   97                                                       
CONECT   45   43    2   98   99                                             
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    4                                                            
CONECT   50    5                                                            
CONECT   51    7                                                            
CONECT   52    7                                                            
CONECT   53    7                                                            
CONECT   54    8                                                            
CONECT   55    9                                                            
CONECT   56   10                                                            
CONECT   57   12                                                            
CONECT   58   12                                                            
CONECT   59   12                                                            
CONECT   60   13                                                            
CONECT   61   14                                                            
CONECT   62   15                                                            
CONECT   63   16                                                            
CONECT   64   18                                                            
CONECT   65   18                                                            
CONECT   66   18                                                            
CONECT   67   19                                                            
CONECT   68   20                                                            
CONECT   69   21                                                            
CONECT   70   23                                                            
CONECT   71   23                                                            
CONECT   72   23                                                            
CONECT   73   24                                                            
CONECT   74   25                                                            
CONECT   75   28                                                            
CONECT   76   28                                                            
CONECT   77   28                                                            
CONECT   78   31                                                            
CONECT   79   32                                                            
CONECT   80   33                                                            
CONECT   81   34                                                            
CONECT   82   36                                                            
CONECT   83   36                                                            
CONECT   84   36                                                            
CONECT   85   37                                                            
CONECT   86   37                                                            
CONECT   87   37                                                            
CONECT   88   39                                                            
CONECT   89   39                                                            
CONECT   90   39                                                            
CONECT   91   40                                                            
CONECT   92   40                                                            
CONECT   93   40                                                            
CONECT   94   41                                                            
CONECT   95   42                                                            
CONECT   96   43                                                            
CONECT   97   44                                                            
CONECT   98   45                                                            
CONECT   99   45                                                            
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
   11.9645    1.0747   -2.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3727    0.8629   -0.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4540    0.6186    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1022    0.5960   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9613    0.3918    0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6762    0.4367   -0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5125    0.7448   -1.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5447    0.1818    0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2574    0.2265   -0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1520   -0.0207    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8116    0.0091   -0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5448    0.3819   -1.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7100   -0.3033    0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767   -0.2163   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6827   -0.5976    0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9971   -0.5238   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0945   -0.9209    0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0263   -1.5161    1.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3991   -0.6020   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5325   -1.0184    0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8024   -0.6468   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9853   -1.0496    0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1636   -1.9976    1.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2129   -0.4192   -0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4090   -0.8551   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6993   -0.3494   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7619   -1.0507   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5704   -2.2892    0.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1029   -0.6911   -0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0397   -1.5165   -0.5506 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4552    0.7351   -0.7686 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.4241    1.1105    0.1812 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2322    1.5626   -0.5228 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.4148    2.8297   -1.0462 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9657    0.9088   -1.1662 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.9221    1.9995   -0.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2213    0.6795   -2.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9413    0.4789    1.5172 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1714    1.9288    2.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0461   -0.1516    2.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2679   -0.2839    1.6539 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9934   -1.6081    1.9602 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1141   -0.2303    0.4294 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4481   -0.1202    0.8214 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7981    0.9451   -0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5169    0.1559   -2.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2661    1.9254   -2.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8543    1.2646   -2.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9697    0.7653   -1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9553    0.1872    1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4370    1.1060   -2.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1953   -0.1391   -2.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7862    1.6085   -2.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6606   -0.0424    1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2175    0.4710   -1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2126   -0.2855    1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1299   -0.5214   -2.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4786    0.6120   -2.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8987    1.2755   -1.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360   -0.6078    1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3105    0.1324   -1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4490   -0.9378    1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362   -0.1046   -1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7543   -2.3667    1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3161   -0.8171    2.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0369   -2.0256    2.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4702   -0.0059   -0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5376   -1.6317    1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7992    0.0654   -0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2636   -2.1294    2.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3554   -3.0038    0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0450   -1.7816    2.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1038    0.3858   -1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4081   -1.7210    0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9058   -2.9960    0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5386   -2.8249    0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1136   -2.0333    1.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8874    0.7941   -1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1555    0.4529    0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0022    1.5696    0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4265    3.4667   -0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2412    2.1407   -1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3960    1.9302    0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5043    2.9794   -0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2739    0.7772   -3.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9196    1.4350   -3.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6646   -0.3157   -2.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8593    2.6658    1.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2320    2.0397    2.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5398    2.1395    2.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2924    0.5217    2.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7080   -0.5306    3.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5765   -1.0592    2.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7853    0.1619    2.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5309   -1.8964    2.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0346   -1.1481   -0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9403    0.3025    0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3880    0.8210   -1.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9865    1.9185    0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
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 35 36  1  6
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  3 38  1  0
 38 39  1  1
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 35 26  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  5 50  1  0
  7 51  1  0
  7 52  1  0
  7 53  1  0
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  9 55  1  0
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 45 99  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R,3S,2'r,3'r)-2,3,2',3'-Tetrahydroxy-b,b-caroten-4-one	Generator
(2R,3S,2'r,3'r)-2,3,2',3'-Tetrahydroxy-β,β-caroten-4-one	Generator

Chemical Formula

C₄₀H₅₄O₅

Average Mass

614.8670 Da

Monoisotopic Mass

614.39712 Da

IUPAC Name

(5R,6S)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-5,6-dihydroxy-2,4,4-trimethylcyclohex-2-en-1-one

Traditional Name

CAS Registry Number

Not Available

SMILES

C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)[C@H](O)C1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)[C@@H](O)[C@H](O)C1(C)C

InChI Identifier

InChI=1S/C40H54O5/c1-26(17-13-19-28(3)21-23-32-30(5)25-34(41)37(44)39(32,7)8)15-11-12-16-27(2)18-14-20-29(4)22-24-33-31(6)35(42)36(43)38(45)40(33,9)10/h11-24,34,36-38,41,43-45H,25H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,26-15+,27-16+,28-19+,29-20+/t34-,36-,37+,38+/m1/s1

InChI Key

XJWXMPXLYUAWJI-LKWSRBIKSA-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
Bacterium; sewage; soil	LOTUS Database	35616633
Rhizobium	NPAtlas	838596
Rhizobium lupini	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	6.49	ALOGPS
logP	6.36	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	12.34	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	197.88 m³·mol⁻¹	ChemAxon
Polarizability	74.91 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

NPA016750

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

59700150

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587764

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (2R,3S,2′R,3′R)-2,3,2′,3′-tetrahydroxy-β,β-caroten-4-one (NP0022902)

MOL for NP0022902 ((2R,3S,2′R,3′R)-2,3,2′,3′-tetrahydroxy-β,β-caroten-4-one)

3D MOL for NP0022902 ((2R,3S,2′R,3′R)-2,3,2′,3′-tetrahydroxy-β,β-caroten-4-one)

3D SDF for NP0022902 ((2R,3S,2′R,3′R)-2,3,2′,3′-tetrahydroxy-β,β-caroten-4-one)

3D-SDF for NP0022902 ((2R,3S,2′R,3′R)-2,3,2′,3′-tetrahydroxy-β,β-caroten-4-one)

PDB for NP0022902 ((2R,3S,2′R,3′R)-2,3,2′,3′-tetrahydroxy-β,β-caroten-4-one)

3D PDB for NP0022902 ((2R,3S,2′R,3′R)-2,3,2′,3′-tetrahydroxy-β,β-caroten-4-one)

SMILES for NP0022902 ((2R,3S,2′R,3′R)-2,3,2′,3′-tetrahydroxy-β,β-caroten-4-one)

INCHI for NP0022902 ((2R,3S,2′R,3′R)-2,3,2′,3′-tetrahydroxy-β,β-caroten-4-one)

Structure for NP0022902 ((2R,3S,2′R,3′R)-2,3,2′,3′-tetrahydroxy-β,β-caroten-4-one)

3D Structure for NP0022902 ((2R,3S,2′R,3′R)-2,3,2′,3′-tetrahydroxy-β,β-caroten-4-one)