NP-MRD: Showing NP-Card for 1'14-dihydroxyisochainin (NP0015429)

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Record Information

Version

2.0

Created at

2021-01-06 00:36:55 UTC

Updated at

2021-07-15 17:19:55 UTC

NP-MRD ID

NP0015429

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1'14-dihydroxyisochainin

Provided By

NPAtlas

Description

1'14-dihydroxyisochainin is found in Streptomyces.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107103D          

 99 99  0  0  0  0            999 V2000
    6.4119    1.4318    2.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0190    1.7629    1.1925 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1093    1.7427    0.0321 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4673    0.4683   -0.3582 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7259    0.7948   -1.5544 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5102   -0.1773    0.5873 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3139    0.6479    0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820    0.4579    2.1122 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7660    1.4866    0.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8160    1.5726   -0.9107 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7928    0.4741   -0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0240    2.8704   -0.6611 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6718    3.6553    0.2692 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192    3.6897   -1.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1489    3.7797   -2.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263    3.1528   -2.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4505    3.6015   -1.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5883    4.7953   -1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876    5.0213    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7357    4.1604    1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3103    3.2379    2.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6918    2.8718    1.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2704    1.8898    1.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7696    1.7010    1.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5547    0.8874    0.4832 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2339    1.2101    0.2353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2361    0.4781   -0.7610 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2873    0.2238   -1.7808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9288   -0.8401   -0.5128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0767   -1.0773    0.8644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2451   -2.0015   -1.1880 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1070   -3.2033   -0.3038 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0686   -3.2357    0.6995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7491   -3.2823    0.3587 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6962   -3.8148   -0.6004 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4092   -4.4142   -1.6582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8737   -4.8863    0.0343 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3687   -4.3832    0.7159 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0263   -3.5754    1.7992 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667   -3.6582   -0.2671 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6775   -3.5189    0.2960 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5780   -3.9274   -0.6837 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9813   -2.1328    0.7613 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0627   -1.4940   -0.0761 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7563   -1.3438   -1.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6794    0.3830    2.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8797    2.0780    3.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3407    1.5671    2.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5968    2.7397    1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8125    0.9578    0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7064    2.1778   -0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3044    2.5255    0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1928   -0.2957   -0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3050    1.3972   -2.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0781   -0.5244    1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1957    1.6873   -1.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3981    0.1966    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1659   -0.4667   -1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0910    0.7691   -1.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0087    2.6484   -0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6549    3.2771    1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8204    4.2775   -2.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0494    4.4206   -3.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5883    2.1906   -3.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3623    2.9477   -1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0757    5.7115   -1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4880    6.1180    0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6447    4.2889    1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6508    2.7454    2.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4369    3.4000    2.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0041    1.0543    2.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2266    2.7001    1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2266    1.3888    0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4883   -0.0450    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6398    1.0717    0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0000    1.1988   -1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6715    0.3982   -2.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9600   -0.7616   -0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0181   -1.1590    1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8394   -2.3065   -2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2318   -1.6503   -1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2104   -4.1417   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4560   -4.1258    0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4489   -2.3193    0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8265   -4.0162    1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1143   -2.9958   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5181   -5.3716   -1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5385   -5.6179   -0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5031   -5.4061    0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8930   -5.2844    1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8366   -3.5850    2.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2786   -4.2634   -1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8192   -2.6517   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7693   -4.2119    1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1095   -4.5090   -1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.4955    0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2888   -2.0981    1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9442   -2.2006   -0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539   -1.9133   -1.7429 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  1  0  0  0  0
  7  8  2  0  0  0  0
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  9 10  1  0  0  0  0
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M  END

     RDKit          3D

 99 99  0  0  0  0  0  0  0  0999 V2000
    6.4119    1.4318    2.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0190    1.7629    1.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1093    1.7427    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4673    0.4683   -0.3582 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7259    0.7948   -1.5544 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5102   -0.1773    0.5873 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3139    0.6479    0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820    0.4579    2.1122 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7660    1.4866    0.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0240    2.8704   -0.6611 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6718    3.6553    0.2692 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192    3.6897   -1.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9813   -2.1328    0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7563   -1.3438   -1.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8797    2.0780    3.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042107103D          

 99 99  0  0  0  0            999 V2000
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 13 61  1  0  0  0  0
 14 62  1  0  0  0  0
 15 63  1  0  0  0  0
 16 64  1  0  0  0  0
 17 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
 22 70  1  0  0  0  0
 24 71  1  0  0  0  0
 24 72  1  0  0  0  0
 24 73  1  0  0  0  0
 25 74  1  1  0  0  0
 26 75  1  0  0  0  0
 27 76  1  6  0  0  0
 28 77  1  0  0  0  0
 29 78  1  6  0  0  0
 30 79  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
 32 82  1  6  0  0  0
 33 83  1  0  0  0  0
 34 84  1  0  0  0  0
 34 85  1  0  0  0  0
 35 86  1  6  0  0  0
 36 87  1  0  0  0  0
 37 88  1  0  0  0  0
 37 89  1  0  0  0  0
 38 90  1  1  0  0  0
 39 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  0  0  0  0
 43 97  1  0  0  0  0
 44 98  1  6  0  0  0
 45 99  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0015429

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C33H54O12/c1-4-12-27(39)30-28(40)18-24(36)16-22(34)15-23(35)17-25(37)19-29(41)32(43)31(42)20(2)13-10-8-6-5-7-9-11-14-26(38)21(3)45-33(30)44/h5-11,13-14,21-32,34-43H,4,12,15-19H2,1-3H3/b6-5-,9-7-,10-8-,14-11-,20-13-/t21-,22-,23+,24+,25+,26-,27-,28+,29+,30+,31-,32-/m0/s1

> <INCHI_KEY>
MELIVMKAQSVXIP-HYPQHKBQSA-N

> <FORMULA>
C33H54O12

> <MOLECULAR_WEIGHT>
642.783

> <EXACT_MASS>
642.361527179

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
67.91626971965559

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R,6R,8S,10R,12R,14R,15S,16S,17Z,19Z,21Z,23Z,25Z,27S,28S)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-[(1S)-1-hydroxybutyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one

> <ALOGPS_LOGP>
-0.57

> <JCHEM_LOGP>
-1.5704298129999985

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.6126965492508

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.887166183705961

> <JCHEM_PKA_STRONGEST_BASIC>
-2.758294189000864

> <JCHEM_POLAR_SURFACE_AREA>
228.59999999999997

> <JCHEM_REFRACTIVITY>
173.72940000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R,6R,8S,10R,12R,14R,15S,16S,17Z,19Z,21Z,23Z,25Z,27S,28S)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-[(1S)-1-hydroxybutyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 99 99  0  0  0  0  0  0  0  0999 V2000
    6.4119    1.4318    2.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0190    1.7629    1.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1093    1.7427    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4673    0.4683   -0.3582 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7259    0.7948   -1.5544 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5102   -0.1773    0.5873 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3139    0.6479    0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820    0.4579    2.1122 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7660    1.4866    0.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8160    1.5726   -0.9107 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7928    0.4741   -0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0240    2.8704   -0.6611 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6718    3.6553    0.2692 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192    3.6897   -1.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1489    3.7797   -2.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263    3.1528   -2.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4505    3.6015   -1.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5883    4.7953   -1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876    5.0213    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7357    4.1604    1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3103    3.2379    2.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6918    2.8718    1.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2704    1.8898    1.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7696    1.7010    1.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5547    0.8874    0.4832 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2339    1.2101    0.2353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2361    0.4781   -0.7610 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2873    0.2238   -1.7808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9288   -0.8401   -0.5128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0767   -1.0773    0.8644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2451   -2.0015   -1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1070   -3.2033   -0.3038 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0686   -3.2357    0.6995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7491   -3.2823    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6962   -3.8148   -0.6004 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4092   -4.4142   -1.6582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8737   -4.8863    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3687   -4.3832    0.7159 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0263   -3.5754    1.7992 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667   -3.6582   -0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6775   -3.5189    0.2960 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5780   -3.9274   -0.6837 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9813   -2.1328    0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0627   -1.4940   -0.0761 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7563   -1.3438   -1.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6794    0.3830    2.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8797    2.0780    3.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3407    1.5671    2.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5968    2.7397    1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8125    0.9578    0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7064    2.1778   -0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3044    2.5255    0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1928   -0.2957   -0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3050    1.3972   -2.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0781   -0.5244    1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1957    1.6873   -1.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3981    0.1966    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1659   -0.4667   -1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0910    0.7691   -1.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0087    2.6484   -0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6549    3.2771    1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8204    4.2775   -2.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0494    4.4206   -3.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5883    2.1906   -3.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3623    2.9477   -1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0757    5.7115   -1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4880    6.1180    0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6447    4.2889    1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6508    2.7454    2.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4369    3.4000    2.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0041    1.0543    2.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2266    2.7001    1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2266    1.3888    0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4883   -0.0450    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6398    1.0717    0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0000    1.1988   -1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6715    0.3982   -2.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9600   -0.7616   -0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0181   -1.1590    1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8394   -2.3065   -2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2318   -1.6503   -1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2104   -4.1417   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4560   -4.1258    0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4489   -2.3193    0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8265   -4.0162    1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1143   -2.9958   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5181   -5.3716   -1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5385   -5.6179   -0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5031   -5.4061    0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8930   -5.2844    1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8366   -3.5850    2.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2786   -4.2634   -1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8192   -2.6517   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7693   -4.2119    1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1095   -4.5090   -1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.4955    0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2888   -2.0981    1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9442   -2.2006   -0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539   -1.9133   -1.7429 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  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  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
 29 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 44  6  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  2 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  6
  5 54  1  0
  6 55  1  1
 10 56  1  6
 11 57  1  0
 11 58  1  0
 11 59  1  0
 12 60  1  1
 13 61  1  0
 14 62  1  0
 15 63  1  0
 16 64  1  0
 17 65  1  0
 18 66  1  0
 19 67  1  0
 20 68  1  0
 21 69  1  0
 22 70  1  0
 24 71  1  0
 24 72  1  0
 24 73  1  0
 25 74  1  1
 26 75  1  0
 27 76  1  6
 28 77  1  0
 29 78  1  6
 30 79  1  0
 31 80  1  0
 31 81  1  0
 32 82  1  6
 33 83  1  0
 34 84  1  0
 34 85  1  0
 35 86  1  6
 36 87  1  0
 37 88  1  0
 37 89  1  0
 38 90  1  1
 39 91  1  0
 40 92  1  0
 40 93  1  0
 41 94  1  1
 42 95  1  0
 43 96  1  0
 43 97  1  0
 44 98  1  6
 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       6.412   1.432   2.506  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.019   1.763   1.192  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.109   1.743   0.032  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.467   0.468  -0.358  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.726   0.795  -1.554  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.510  -0.177   0.587  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.314   0.648   0.918  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.882   0.458   2.112  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.766   1.487   0.059  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.816   1.573  -0.911  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.793   0.474  -0.994  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.024   2.870  -0.661  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.672   3.655   0.269  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.919   3.690  -1.911  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.149   3.780  -2.668  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.426   3.153  -2.499  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.450   3.602  -1.791  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.588   4.795  -1.014  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.288   5.021   0.241  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.736   4.160   1.241  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.310   3.238   2.002  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.692   2.872   1.987  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.270   1.890   1.322  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.770   1.701   1.459  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.555   0.887   0.483  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.234   1.210   0.235  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.236   0.478  -0.761  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.287   0.224  -1.781  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.929  -0.840  -0.513  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.077  -1.077   0.864  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.245  -2.002  -1.188  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.107  -3.203  -0.304  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.069  -3.236   0.700  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.749  -3.282   0.359  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.696  -3.815  -0.600  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.409  -4.414  -1.658  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.874  -4.886   0.034  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.369  -4.383   0.716  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.026  -3.575   1.799  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.267  -3.658  -0.267  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.678  -3.519   0.296  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.578  -3.927  -0.684  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.981  -2.133   0.761  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.063  -1.494  -0.076  0.00  0.00           C+0
HETATM   45  O   UNK     0       3.756  -1.344  -1.400  0.00  0.00           O+0
HETATM   46  H   UNK     0       6.679   0.383   2.788  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.880   2.078   3.333  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.341   1.567   2.535  0.00  0.00           H+0
HETATM   49  H   UNK     0       7.597   2.740   1.250  0.00  0.00           H+0
HETATM   50  H   UNK     0       7.813   0.958   0.969  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.706   2.178  -0.845  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.304   2.526   0.225  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.193  -0.296  -0.695  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.305   1.397  -2.081  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.078  -0.524   1.466  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.196   1.687  -1.970  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.398   0.197   0.019  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.166  -0.467  -1.445  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.091   0.769  -1.589  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.009   2.648  -0.329  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.655   3.277   1.181  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.820   4.277  -2.222  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.049   4.421  -3.582  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.588   2.191  -3.084  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.362   2.948  -1.863  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.076   5.712  -1.510  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.488   6.118   0.536  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.645   4.289   1.454  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.651   2.745   2.793  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.437   3.400   2.651  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.004   1.054   2.323  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.227   2.700   1.688  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.227   1.389   0.507  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.488  -0.045   1.151  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.640   1.072   0.995  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.000   1.199  -1.122  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.672   0.398  -2.669  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.960  -0.762  -0.914  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.018  -1.159   1.137  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.839  -2.307  -2.070  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.232  -1.650  -1.505  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.210  -4.142  -0.896  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.456  -4.126   0.784  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.449  -2.319   0.803  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.826  -4.016   1.187  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.114  -2.996  -1.034  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.518  -5.372  -1.496  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.539  -5.618  -0.744  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.503  -5.406   0.796  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.893  -5.284   1.125  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.837  -3.585   2.401  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.279  -4.263  -1.199  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.819  -2.652  -0.426  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.769  -4.212   1.180  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.110  -4.509  -1.318  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.077  -1.496   0.684  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.289  -2.098   1.833  0.00  0.00           H+0
HETATM   98  H   UNK     0       4.944  -2.201  -0.027  0.00  0.00           H+0
HETATM   99  H   UNK     0       3.054  -1.913  -1.743  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    1    3   49   50                                             
CONECT    3    2    4   51   52                                             
CONECT    4    3    5    6   53                                             
CONECT    5    4   54                                                       
CONECT    6    4    7   44   55                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12   56                                             
CONECT   11   10   57   58   59                                             
CONECT   12   10   13   14   60                                             
CONECT   13   12   61                                                       
CONECT   14   12   15   62                                                  
CONECT   15   14   16   63                                                  
CONECT   16   15   17   64                                                  
CONECT   17   16   18   65                                                  
CONECT   18   17   19   66                                                  
CONECT   19   18   20   67                                                  
CONECT   20   19   21   68                                                  
CONECT   21   20   22   69                                                  
CONECT   22   21   23   70                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   71   72   73                                             
CONECT   25   23   26   27   74                                             
CONECT   26   25   75                                                       
CONECT   27   25   28   29   76                                             
CONECT   28   27   77                                                       
CONECT   29   27   30   31   78                                             
CONECT   30   29   79                                                       
CONECT   31   29   32   80   81                                             
CONECT   32   31   33   34   82                                             
CONECT   33   32   83                                                       
CONECT   34   32   35   84   85                                             
CONECT   35   34   36   37   86                                             
CONECT   36   35   87                                                       
CONECT   37   35   38   88   89                                             
CONECT   38   37   39   40   90                                             
CONECT   39   38   91                                                       
CONECT   40   38   41   92   93                                             
CONECT   41   40   42   43   94                                             
CONECT   42   41   95                                                       
CONECT   43   41   44   96   97                                             
CONECT   44   43   45    6   98                                             
CONECT   45   44   99                                                       
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    2                                                            
CONECT   50    2                                                            
CONECT   51    3                                                            
CONECT   52    3                                                            
CONECT   53    4                                                            
CONECT   54    5                                                            
CONECT   55    6                                                            
CONECT   56   10                                                            
CONECT   57   11                                                            
CONECT   58   11                                                            
CONECT   59   11                                                            
CONECT   60   12                                                            
CONECT   61   13                                                            
CONECT   62   14                                                            
CONECT   63   15                                                            
CONECT   64   16                                                            
CONECT   65   17                                                            
CONECT   66   18                                                            
CONECT   67   19                                                            
CONECT   68   20                                                            
CONECT   69   21                                                            
CONECT   70   22                                                            
CONECT   71   24                                                            
CONECT   72   24                                                            
CONECT   73   24                                                            
CONECT   74   25                                                            
CONECT   75   26                                                            
CONECT   76   27                                                            
CONECT   77   28                                                            
CONECT   78   29                                                            
CONECT   79   30                                                            
CONECT   80   31                                                            
CONECT   81   31                                                            
CONECT   82   32                                                            
CONECT   83   33                                                            
CONECT   84   34                                                            
CONECT   85   34                                                            
CONECT   86   35                                                            
CONECT   87   36                                                            
CONECT   88   37                                                            
CONECT   89   37                                                            
CONECT   90   38                                                            
CONECT   91   39                                                            
CONECT   92   40                                                            
CONECT   93   40                                                            
CONECT   94   41                                                            
CONECT   95   42                                                            
CONECT   96   43                                                            
CONECT   97   43                                                            
CONECT   98   44                                                            
CONECT   99   45                                                            
MASTER        0    0    0    0    0    0    0    0   99    0  198    0
END

RDKit          3D

99 99  0  0  0  0  0  0  0  0999 V2000
    6.4119    1.4318    2.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0190    1.7629    1.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1093    1.7427    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4673    0.4683   -0.3582 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7259    0.7948   -1.5544 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5102   -0.1773    0.5873 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3139    0.6479    0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820    0.4579    2.1122 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7660    1.4866    0.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8160    1.5726   -0.9107 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7928    0.4741   -0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0240    2.8704   -0.6611 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6718    3.6553    0.2692 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192    3.6897   -1.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1489    3.7797   -2.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263    3.1528   -2.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4505    3.6015   -1.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5883    4.7953   -1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876    5.0213    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7357    4.1604    1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3103    3.2379    2.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6918    2.8718    1.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2704    1.8898    1.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7696    1.7010    1.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5547    0.8874    0.4832 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2339    1.2101    0.2353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2361    0.4781   -0.7610 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2873    0.2238   -1.7808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9288   -0.8401   -0.5128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0767   -1.0773    0.8644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2451   -2.0015   -1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1070   -3.2033   -0.3038 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0686   -3.2357    0.6995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7491   -3.2823    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6962   -3.8148   -0.6004 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4092   -4.4142   -1.6582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8737   -4.8863    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3687   -4.3832    0.7159 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0263   -3.5754    1.7992 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667   -3.6582   -0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6775   -3.5189    0.2960 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5780   -3.9274   -0.6837 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9813   -2.1328    0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0627   -1.4940   -0.0761 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7563   -1.3438   -1.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6794    0.3830    2.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8797    2.0780    3.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3407    1.5671    2.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5968    2.7397    1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8125    0.9578    0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7064    2.1778   -0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3044    2.5255    0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1928   -0.2957   -0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3050    1.3972   -2.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0781   -0.5244    1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1957    1.6873   -1.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3981    0.1966    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1659   -0.4667   -1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0910    0.7691   -1.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0087    2.6484   -0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6549    3.2771    1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8204    4.2775   -2.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0494    4.4206   -3.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5883    2.1906   -3.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3623    2.9477   -1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0757    5.7115   -1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4880    6.1180    0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6447    4.2889    1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6508    2.7454    2.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4369    3.4000    2.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0041    1.0543    2.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2266    2.7001    1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2266    1.3888    0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4883   -0.0450    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6398    1.0717    0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0000    1.1988   -1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6715    0.3982   -2.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9600   -0.7616   -0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0181   -1.1590    1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8394   -2.3065   -2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2318   -1.6503   -1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2104   -4.1417   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4560   -4.1258    0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4489   -2.3193    0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8265   -4.0162    1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1143   -2.9958   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5181   -5.3716   -1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5385   -5.6179   -0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5031   -5.4061    0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8930   -5.2844    1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8366   -3.5850    2.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2786   -4.2634   -1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8192   -2.6517   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7693   -4.2119    1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1095   -4.5090   -1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.4955    0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2888   -2.0981    1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9442   -2.2006   -0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539   -1.9133   -1.7429 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  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  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
 29 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 44  6  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  2 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  6
  5 54  1  0
  6 55  1  1
 10 56  1  6
 11 57  1  0
 11 58  1  0
 11 59  1  0
 12 60  1  1
 13 61  1  0
 14 62  1  0
 15 63  1  0
 16 64  1  0
 17 65  1  0
 18 66  1  0
 19 67  1  0
 20 68  1  0
 21 69  1  0
 22 70  1  0
 24 71  1  0
 24 72  1  0
 24 73  1  0
 25 74  1  1
 26 75  1  0
 27 76  1  6
 28 77  1  0
 29 78  1  6
 30 79  1  0
 31 80  1  0
 31 81  1  0
 32 82  1  6
 33 83  1  0
 34 84  1  0
 34 85  1  0
 35 86  1  6
 36 87  1  0
 37 88  1  0
 37 89  1  0
 38 90  1  1
 39 91  1  0
 40 92  1  0
 40 93  1  0
 41 94  1  1
 42 95  1  0
 43 96  1  0
 43 97  1  0
 44 98  1  6
 45 99  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₃H₅₄O₁₂

Average Mass

642.7830 Da

Monoisotopic Mass

642.36153 Da

IUPAC Name

(3R,4R,6R,8S,10R,12R,14R,15S,16S,17Z,19Z,21Z,23Z,25Z,27S,28S)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-[(1S)-1-hydroxybutyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one

Traditional Name

(3R,4R,6R,8S,10R,12R,14R,15S,16S,17Z,19Z,21Z,23Z,25Z,27S,28S)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-[(1S)-1-hydroxybutyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one

CAS Registry Number

Not Available

SMILES

CCC[C@H](O)[C@@H]1[C@H](O)C[C@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C(O)[C@@H](O)\C(C)=C/C=C\C=C/C=C\C=C/[C@H](O)[C@H](C)OC1=O

InChI Identifier

InChI=1S/C33H54O12/c1-4-12-27(39)30-28(40)18-24(36)16-22(34)15-23(35)17-25(37)19-29(41)32(43)31(42)20(2)13-10-8-6-5-7-9-11-14-26(38)21(3)45-33(30)44/h5-11,13-14,21-32,34-43H,4,12,15-19H2,1-3H3/b6-5-,9-7-,10-8-,14-11-,20-13-/t21-,22-,23+,24+,25+,26-,27-,28+,29+,30+,31-,32?/m0/s1

InChI Key

MELIVMKAQSVXIP-HYPQHKBQSA-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	2722673

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	-0.57	ALOGPS
logP	-1.6	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	12.89	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	228.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	173.73 m³·mol⁻¹	ChemAxon
Polarizability	67.92 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

NPA021326

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 1'14-dihydroxyisochainin (NP0015429)

MOL for NP0015429 (1'14-dihydroxyisochainin)

3D MOL for NP0015429 (1'14-dihydroxyisochainin)

3D SDF for NP0015429 (1'14-dihydroxyisochainin)

3D-SDF for NP0015429 (1'14-dihydroxyisochainin)

PDB for NP0015429 (1'14-dihydroxyisochainin)

3D PDB for NP0015429 (1'14-dihydroxyisochainin)

SMILES for NP0015429 (1'14-dihydroxyisochainin)

INCHI for NP0015429 (1'14-dihydroxyisochainin)

Structure for NP0015429 (1'14-dihydroxyisochainin)

3D Structure for NP0015429 (1'14-dihydroxyisochainin)