NP-MRD: Showing NP-Card for 3β,4α‐dihydroxy‐26‐methoxyergosta‐7,24(28)‐dien‐6‐one (NP0009885)

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Record Information

Version

2.0

Created at

2021-01-05 19:35:34 UTC

Updated at

2021-07-15 17:04:32 UTC

NP-MRD ID

NP0009885

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3β,4α‐dihydroxy‐26‐methoxyergosta‐7,24(28)‐dien‐6‐one

Provided By

NPAtlas

Description

3β,4α‐dihydroxy‐26‐methoxyergosta‐7,24(28)‐dien‐6‐one is found in Aspergillus flavus. 3β,4α‐dihydroxy‐26‐methoxyergosta‐7,24(28)‐dien‐6‐one was first documented in 2011 (PMID: 21452344). Based on a literature review very few articles have been published on 3beta,4alpha-dihydroxy-26-methoxyergosta-7,24(28)-dien-6-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120353D          

 79 82  0  0  0  0            999 V2000
    4.8366    1.2590    1.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    0.5953    0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4362    2.3827   -2.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7981    0.7940   -1.5490 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0660   -0.5648   -2.0404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2969   -1.3052   -1.9845 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.3640   -0.7106   -0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3  0  0  0
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 27  7  1  0  0  0  0
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M  END

     RDKit          3D

 79 82  0  0  0  0  0  0  0  0999 V2000
    4.8366    1.2590    1.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    0.5953    0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7981    0.7940   -1.5490 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0660   -0.5648   -2.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1874   -0.2999   -1.4293 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.9872   -3.3733    0.8601 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6017    0.8270   -1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0573    0.7027   -0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4839   -0.6957   -1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3242    0.8719    1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4482   -0.4996    2.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4164   -2.4779    0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -2.8115    1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3596   -2.7376    2.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  1
  2 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 27  7  1  0
 27 10  1  0
 24 11  1  0
 22 15  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  1
  6 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  6
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  6
 12 50  1  0
 15 51  1  6
 16 52  1  1
 17 53  1  0
 18 54  1  6
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 23 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  6
 25 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  6
 30 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
M  END


  Mrv1652307012120353D          

 79 82  0  0  0  0            999 V2000
    4.8366    1.2590    1.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    0.5953    0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0173    0.7022   -0.5441 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8447    1.5619   -0.1910 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8127    1.7551   -1.2202 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4362    2.3827   -2.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7981    0.7940   -1.5490 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0660   -0.5648   -2.0404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2969   -1.3052   -1.9845 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1874   -0.2999   -1.4293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3640   -0.7106   -0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6790   -1.9691   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8777   -2.3095    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9872   -3.3733    0.8601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9854   -1.2903    0.1352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1878   -1.7080    0.9402 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6127   -2.9409    0.4201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2747   -0.6909    0.6502 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8150   -0.1607    1.8233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7759    0.4567   -0.1854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5049    1.0696    0.3185 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4163    0.0166    0.5622 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1980    0.0212    2.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748    0.3799   -0.1340 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2495    1.2499    0.7120 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0656    1.6973   -0.0892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2699    0.5148   -0.4990 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2759   -0.3162    0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2302   -0.2626    0.3994 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1181    0.2088   -0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0560   -0.1991    1.6461 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2018   -0.9748    1.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9595   -2.3135    1.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5145    1.2390    2.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9514    1.8984    1.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619   -0.3367   -0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5875    1.0941   -1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2944    2.5773    0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4400    1.2112    0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    2.6849   -0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746    2.6357   -3.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9389    3.3290   -2.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0528    1.6558   -3.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1565    1.2754   -2.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3469   -0.5315   -3.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7967   -1.1881   -1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276   -1.5933   -3.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807   -2.2500   -1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4871    0.4210   -2.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0838   -2.7879   -0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3029   -1.2332   -0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9982   -1.8628    2.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8995   -3.5618    1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1170   -1.1544    0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4847   -0.7878    2.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7339    0.2047   -1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5601    1.2598   -0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1528    1.7713   -0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7060    1.6861    1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8475    1.0512    2.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1776   -0.0930    2.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5075   -0.7630    2.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4453    1.0591   -1.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9643    0.7418    1.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8170    2.1593    1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4504    2.1917   -1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4831    2.4006    0.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2203   -0.7868    0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3361    0.3435    1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4220   -1.1233    0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8563   -1.2920    0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6017    0.8270   -1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0573    0.7027   -0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4839   -0.6957   -1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3242    0.8719    1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4482   -0.4996    2.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4164   -2.4779    0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -2.8115    1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3596   -2.7376    2.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
  2 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27  7  1  0  0  0  0
 27 10  1  0  0  0  0
 24 11  1  0  0  0  0
 22 15  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
  5 40  1  1  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7 44  1  6  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 10 49  1  6  0  0  0
 12 50  1  0  0  0  0
 15 51  1  6  0  0  0
 16 52  1  1  0  0  0
 17 53  1  0  0  0  0
 18 54  1  6  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 63  1  6  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 29 71  1  6  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009885

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]3([H])C(=C([H])C(=O)[C@@]2([H])[C@]1([H])O[H])[C@]1([H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])OC([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C3([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H46O4/c1-17(19(3)16-33-6)7-8-18(2)21-9-10-22-20-15-25(31)26-27(32)24(30)12-14-29(26,5)23(20)11-13-28(21,22)4/h15,18-19,21-24,26-27,30,32H,1,7-14,16H2,2-6H3/t18-,19+,21-,22+,23+,24+,26+,27-,28-,29-/m1/s1

> <INCHI_KEY>
XCLVYKBMNARCLH-YARWUZRLSA-N

> <FORMULA>
C29H46O4

> <MOLECULAR_WEIGHT>
458.683

> <EXACT_MASS>
458.339609961

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
55.31912480797014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,6S,7R,11R,14R,15R)-5,6-dihydroxy-14-[(2R,6R)-7-methoxy-6-methyl-5-methylideneheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
4.854162388999999

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.153734038019923

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.619062738666834

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1564286823321543

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
133.397

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,6S,7R,11R,14R,15R)-5,6-dihydroxy-14-[(2R,6R)-7-methoxy-6-methyl-5-methylideneheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 82  0  0  0  0  0  0  0  0999 V2000
    4.8366    1.2590    1.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    0.5953    0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0173    0.7022   -0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8447    1.5619   -0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8127    1.7551   -1.2202 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4362    2.3827   -2.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7981    0.7940   -1.5490 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0660   -0.5648   -2.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969   -1.3052   -1.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1874   -0.2999   -1.4293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3640   -0.7106   -0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6790   -1.9691   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8777   -2.3095    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9872   -3.3733    0.8601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9854   -1.2903    0.1352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1878   -1.7080    0.9402 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6127   -2.9409    0.4201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2747   -0.6909    0.6502 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8150   -0.1607    1.8233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7759    0.4567   -0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5049    1.0696    0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4163    0.0166    0.5622 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1980    0.0212    2.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748    0.3799   -0.1340 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2495    1.2499    0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0656    1.6973   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2699    0.5148   -0.4990 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2759   -0.3162    0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2302   -0.2626    0.3994 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1181    0.2088   -0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0560   -0.1991    1.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2018   -0.9748    1.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9595   -2.3135    1.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5145    1.2390    2.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9514    1.8984    1.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619   -0.3367   -0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5875    1.0941   -1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2944    2.5773    0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4400    1.2112    0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    2.6849   -0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746    2.6357   -3.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9389    3.3290   -2.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0528    1.6558   -3.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1565    1.2754   -2.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3469   -0.5315   -3.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7967   -1.1881   -1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276   -1.5933   -3.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807   -2.2500   -1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4871    0.4210   -2.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0838   -2.7879   -0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3029   -1.2332   -0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9982   -1.8628    2.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8995   -3.5618    1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1170   -1.1544    0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4847   -0.7878    2.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7339    0.2047   -1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5601    1.2598   -0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1528    1.7713   -0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7060    1.6861    1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8475    1.0512    2.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1776   -0.0930    2.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5075   -0.7630    2.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4453    1.0591   -1.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9643    0.7418    1.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8170    2.1593    1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4504    2.1917   -1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4831    2.4006    0.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2203   -0.7868    0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3361    0.3435    1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4220   -1.1233    0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8563   -1.2920    0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6017    0.8270   -1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0573    0.7027   -0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4839   -0.6957   -1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3242    0.8719    1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4482   -0.4996    2.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4164   -2.4779    0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -2.8115    1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3596   -2.7376    2.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  1
  2 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 27  7  1  0
 27 10  1  0
 24 11  1  0
 22 15  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  1
  6 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  6
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  6
 12 50  1  0
 15 51  1  6
 16 52  1  1
 17 53  1  0
 18 54  1  6
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 23 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  6
 25 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  6
 30 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       4.837   1.259   1.676  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.023   0.595   0.560  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.017   0.702  -0.544  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.845   1.562  -0.191  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.813   1.755  -1.220  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.436   2.383  -2.484  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.798   0.794  -1.549  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.066  -0.565  -2.040  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.297  -1.305  -1.984  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.187  -0.300  -1.429  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.364  -0.711  -0.696  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.679  -1.969  -0.545  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.878  -2.309   0.203  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.987  -3.373   0.860  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.985  -1.290   0.135  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.188  -1.708   0.940  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.613  -2.941   0.420  0.00  0.00           O+0
HETATM   18  C   UNK     0      -7.275  -0.691   0.650  0.00  0.00           C+0
HETATM   19  O   UNK     0      -7.815  -0.161   1.823  0.00  0.00           O+0
HETATM   20  C   UNK     0      -6.776   0.457  -0.185  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.505   1.070   0.319  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.416   0.017   0.562  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.198   0.021   2.082  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.175   0.380  -0.134  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.249   1.250   0.712  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.066   1.697  -0.089  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.270   0.515  -0.499  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.276  -0.316   0.602  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.230  -0.263   0.399  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.118   0.209  -0.744  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.056  -0.199   1.646  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.202  -0.975   1.543  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.960  -2.313   1.335  0.00  0.00           C+0
HETATM   34  H   UNK     0       5.515   1.239   2.529  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.951   1.898   1.809  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.762  -0.337  -0.815  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.588   1.094  -1.419  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.294   2.577   0.052  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.440   1.211   0.789  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.211   2.685  -0.830  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.575   2.636  -3.138  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.939   3.329  -2.244  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.053   1.656  -3.025  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.157   1.275  -2.391  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.347  -0.532  -3.135  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.797  -1.188  -1.558  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.628  -1.593  -3.004  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.181  -2.250  -1.422  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.487   0.421  -2.219  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.084  -2.788  -0.953  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.303  -1.233  -0.914  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.998  -1.863   2.001  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.899  -3.562   1.157  0.00  0.00           H+0
HETATM   54  H   UNK     0      -8.117  -1.154   0.065  0.00  0.00           H+0
HETATM   55  H   UNK     0      -8.485  -0.788   2.192  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.734   0.205  -1.269  0.00  0.00           H+0
HETATM   57  H   UNK     0      -7.560   1.260  -0.111  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.153   1.771  -0.489  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.706   1.686   1.193  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.848   1.051   2.371  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.178  -0.093   2.588  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.507  -0.763   2.399  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.445   1.059  -1.005  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.964   0.742   1.657  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.817   2.159   1.003  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.450   2.192  -1.004  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.483   2.401   0.544  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.220  -0.787   0.342  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.336   0.344   1.517  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.422  -1.123   0.914  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.856  -1.292   0.155  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.602   0.827  -1.478  0.00  0.00           H+0
HETATM   73  H   UNK     0       8.057   0.703  -0.357  0.00  0.00           H+0
HETATM   74  H   UNK     0       7.484  -0.696  -1.280  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.324   0.872   1.798  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.448  -0.500   2.539  0.00  0.00           H+0
HETATM   77  H   UNK     0       7.416  -2.478   0.399  0.00  0.00           H+0
HETATM   78  H   UNK     0       8.964  -2.812   1.328  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.360  -2.738   2.181  0.00  0.00           H+0
CONECT    1    2   34   35                                                  
CONECT    2    1    3   29                                                  
CONECT    3    2    4   36   37                                             
CONECT    4    3    5   38   39                                             
CONECT    5    4    6    7   40                                             
CONECT    6    5   41   42   43                                             
CONECT    7    5    8   27   44                                             
CONECT    8    7    9   45   46                                             
CONECT    9    8   10   47   48                                             
CONECT   10    9   11   27   49                                             
CONECT   11   10   12   24                                                  
CONECT   12   11   13   50                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   22   51                                             
CONECT   16   15   17   18   52                                             
CONECT   17   16   53                                                       
CONECT   18   16   19   20   54                                             
CONECT   19   18   55                                                       
CONECT   20   18   21   56   57                                             
CONECT   21   20   22   58   59                                             
CONECT   22   21   23   24   15                                             
CONECT   23   22   60   61   62                                             
CONECT   24   22   25   11   63                                             
CONECT   25   24   26   64   65                                             
CONECT   26   25   27   66   67                                             
CONECT   27   26   28    7   10                                             
CONECT   28   27   68   69   70                                             
CONECT   29    2   30   31   71                                             
CONECT   30   29   72   73   74                                             
CONECT   31   29   32   75   76                                             
CONECT   32   31   33                                                       
CONECT   33   32   77   78   79                                             
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   12                                                            
CONECT   51   15                                                            
CONECT   52   16                                                            
CONECT   53   17                                                            
CONECT   54   18                                                            
CONECT   55   19                                                            
CONECT   56   20                                                            
CONECT   57   20                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   23                                                            
CONECT   61   23                                                            
CONECT   62   23                                                            
CONECT   63   24                                                            
CONECT   64   25                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   28                                                            
CONECT   69   28                                                            
CONECT   70   28                                                            
CONECT   71   29                                                            
CONECT   72   30                                                            
CONECT   73   30                                                            
CONECT   74   30                                                            
CONECT   75   31                                                            
CONECT   76   31                                                            
CONECT   77   33                                                            
CONECT   78   33                                                            
CONECT   79   33                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  164    0
END

RDKit          3D

79 82  0  0  0  0  0  0  0  0999 V2000
    4.8366    1.2590    1.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    0.5953    0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0173    0.7022   -0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8447    1.5619   -0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8127    1.7551   -1.2202 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4362    2.3827   -2.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7981    0.7940   -1.5490 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0660   -0.5648   -2.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969   -1.3052   -1.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1874   -0.2999   -1.4293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3640   -0.7106   -0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6790   -1.9691   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8777   -2.3095    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9872   -3.3733    0.8601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9854   -1.2903    0.1352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1878   -1.7080    0.9402 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6127   -2.9409    0.4201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2747   -0.6909    0.6502 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8150   -0.1607    1.8233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7759    0.4567   -0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5049    1.0696    0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4163    0.0166    0.5622 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1980    0.0212    2.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748    0.3799   -0.1340 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2495    1.2499    0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0656    1.6973   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2699    0.5148   -0.4990 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2759   -0.3162    0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2302   -0.2626    0.3994 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1181    0.2088   -0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0560   -0.1991    1.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2018   -0.9748    1.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9595   -2.3135    1.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5145    1.2390    2.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9514    1.8984    1.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619   -0.3367   -0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5875    1.0941   -1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2944    2.5773    0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4400    1.2112    0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    2.6849   -0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746    2.6357   -3.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9389    3.3290   -2.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0528    1.6558   -3.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1565    1.2754   -2.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3469   -0.5315   -3.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7967   -1.1881   -1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276   -1.5933   -3.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807   -2.2500   -1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4871    0.4210   -2.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0838   -2.7879   -0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3029   -1.2332   -0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9982   -1.8628    2.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8995   -3.5618    1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1170   -1.1544    0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4847   -0.7878    2.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7339    0.2047   -1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5601    1.2598   -0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1528    1.7713   -0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7060    1.6861    1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8475    1.0512    2.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1776   -0.0930    2.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5075   -0.7630    2.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4453    1.0591   -1.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9643    0.7418    1.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8170    2.1593    1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4504    2.1917   -1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4831    2.4006    0.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2203   -0.7868    0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3361    0.3435    1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4220   -1.1233    0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8563   -1.2920    0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6017    0.8270   -1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0573    0.7027   -0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4839   -0.6957   -1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3242    0.8719    1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4482   -0.4996    2.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4164   -2.4779    0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -2.8115    1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3596   -2.7376    2.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  1
  2 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 27  7  1  0
 27 10  1  0
 24 11  1  0
 22 15  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  1
  6 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  6
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  6
 12 50  1  0
 15 51  1  6
 16 52  1  1
 17 53  1  0
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 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 23 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  6
 25 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  6
 30 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3b,4a-Dihydroxy-26-methoxyergosta-7,24(28)-dien-6-one	Generator
3Β,4α-dihydroxy-26-methoxyergosta-7,24(28)-dien-6-one	Generator

Chemical Formula

C₂₉H₄₆O₄

Average Mass

458.6830 Da

Monoisotopic Mass

458.33961 Da

IUPAC Name

(1R,2R,5S,6S,7R,11R,14R,15R)-5,6-dihydroxy-14-[(2R,6R)-7-methoxy-6-methyl-5-methylideneheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

Traditional Name

(1R,2R,5S,6S,7R,11R,14R,15R)-5,6-dihydroxy-14-[(2R,6R)-7-methoxy-6-methyl-5-methylideneheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

CAS Registry Number

Not Available

SMILES

COCC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

InChI Identifier

InChI=1S/C29H46O4/c1-17(19(3)16-33-6)7-8-18(2)21-9-10-22-20-15-25(31)26-27(32)24(30)12-14-29(26,5)23(20)11-13-28(21,22)4/h15,18-19,21-24,26-27,30,32H,1,7-14,16H2,2-6H3/t18-,19?,21-,22+,23+,24+,26+,27-,28-,29-/m1/s1

InChI Key

XCLVYKBMNARCLH-YARWUZRLSA-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
Aspergillus flavus	NPAtlas	21452344

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.47	ALOGPS
logP	4.85	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	13.62	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	133.4 m³·mol⁻¹	ChemAxon
Polarizability	55.32 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA019940

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

27025514

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588631

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Qiao MF, Ji NY, Miao FP, Yin XL: Steroids and an oxylipin from an algicolous isolate of Aspergillus flavus. Magn Reson Chem. 2011 Jun;49(6):366-9. doi: 10.1002/mrc.2748. Epub 2011 Mar 31. [PubMed:21452344 ]

Showing NP-Card for 3β,4α‐dihydroxy‐26‐methoxyergosta‐7,24(28)‐dien‐6‐one (NP0009885)

MOL for NP0009885 (3β,4α‐dihydroxy‐26‐methoxyergosta‐7,24(28)‐dien‐6‐one)

3D MOL for NP0009885 (3β,4α‐dihydroxy‐26‐methoxyergosta‐7,24(28)‐dien‐6‐one)

3D SDF for NP0009885 (3β,4α‐dihydroxy‐26‐methoxyergosta‐7,24(28)‐dien‐6‐one)

3D-SDF for NP0009885 (3β,4α‐dihydroxy‐26‐methoxyergosta‐7,24(28)‐dien‐6‐one)

PDB for NP0009885 (3β,4α‐dihydroxy‐26‐methoxyergosta‐7,24(28)‐dien‐6‐one)

3D PDB for NP0009885 (3β,4α‐dihydroxy‐26‐methoxyergosta‐7,24(28)‐dien‐6‐one)

SMILES for NP0009885 (3β,4α‐dihydroxy‐26‐methoxyergosta‐7,24(28)‐dien‐6‐one)

INCHI for NP0009885 (3β,4α‐dihydroxy‐26‐methoxyergosta‐7,24(28)‐dien‐6‐one)

Structure for NP0009885 (3β,4α‐dihydroxy‐26‐methoxyergosta‐7,24(28)‐dien‐6‐one)

3D Structure for NP0009885 (3β,4α‐dihydroxy‐26‐methoxyergosta‐7,24(28)‐dien‐6‐one)