NP-MRD: Showing NP-Card for Sch 420789 (NP0003518)

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Record Information

Version

2.0

Created at

2020-12-09 00:44:35 UTC

Updated at

2021-07-15 16:46:37 UTC

NP-MRD ID

NP0003518

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sch 420789

Provided By

NPAtlas

Description

Sch 420789 is found in Unknown-fungus sp. Sch 420789 was first documented in 2000 (PMID: 11079806). Based on a literature review very few articles have been published on (1R,4S,8R,8aS)-4-{[(2E,4E)-6,8-dimethyldeca-2,4-dienoyl]oxy}-8a-methyl-6-oxo-8-(3-oxoprop-1-en-2-yl)-1,2,3,4,6,7,8,8a-octahydronaphthalene-1-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117483D          

 69 70  0  0  0  0            999 V2000
    5.6015    1.0812    1.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9245    1.4259    0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9790    2.4655    0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4754    2.9297    1.6470 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4158    0.9269   -0.5448 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8221    2.1672   -1.2212 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3892    2.3278   -0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8216    3.2740   -1.6296 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6733    1.4541   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1587    0.2231    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   -0.6337    1.0431 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0282   -0.3503    0.8354 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042    0.1582    1.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6480    0.4025    2.9265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010    0.4046    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6922    0.1512    0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9903    0.3725   -1.6397 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.3248    2.8266   -0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2832   -1.7830   -2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9707    1.0729   -1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7859   -1.5553    0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1003   -2.0037    0.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3423   -1.3180   -0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6406   -2.6116    0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2021   -3.6761    0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9013   -0.5332   -2.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2637    0.4736   -2.5574 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
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  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
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  6 38  1  0  0  0  0
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  9 40  1  0  0  0  0
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 31 66  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
M  END

     RDKit          3D

 69 70  0  0  0  0  0  0  0  0999 V2000
    5.6015    1.0812    1.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9245    1.4259    0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9790    2.4655    0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 69  1  0
M  END


  Mrv1652306242117483D          

 69 70  0  0  0  0            999 V2000
    5.6015    1.0812    1.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9245    1.4259    0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9790    2.4655    0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4754    2.9297    1.6470 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4158    0.9269   -0.5448 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8221    2.1672   -1.2212 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3892    2.3278   -0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8216    3.2740   -1.6296 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6733    1.4541   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1587    0.2231    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   -0.6337    1.0431 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0282   -0.3503    0.8354 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042    0.1582    1.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6480    0.4025    2.9265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010    0.4046    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6922    0.1512    0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0925    0.4131   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6102    0.1742   -1.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9903    0.3725   -1.6397 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4167   -0.8143   -2.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9971    0.8558   -0.6991 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3637    0.0833    0.4957 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9196   -1.2917    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5854    0.8148    1.1145 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0481    0.1103    2.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5938   -2.1064    0.8207 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6384   -2.4323   -0.2145 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8501   -1.4857    0.0123 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0308   -2.0872   -0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6810   -1.5638   -1.5692 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4108   -3.3555   -0.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4244   -0.1704   -0.5222 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9928   -0.4229   -1.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1157    1.5643    2.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8641    0.3754    2.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3248    2.8266   -0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2870    0.6478   -1.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3238    3.0728   -0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0997    2.2193   -2.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7560    1.8077    0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6049   -0.3499    2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8816    0.8093    2.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0683   -0.2484   -0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6918    0.8269    0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8915   -0.2417   -1.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8916    1.2066   -2.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6854   -0.8227   -3.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2832   -1.7830   -2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3956   -0.6454   -2.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6892    1.9090   -0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9707    1.0729   -1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6777   -0.0211    1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7859   -1.5553    0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1003   -2.0037    0.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3423   -1.3180   -0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3850    0.9418    0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2501    1.8403    1.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1990   -0.4604    2.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9519   -0.5153    2.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3384    0.8650    3.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9481   -2.5476    1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6406   -2.6116    0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2847   -2.3475   -1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549   -3.4517   -0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9847   -1.5644    1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2021   -3.6761    0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5516   -1.2640   -2.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9013   -0.5332   -2.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2637    0.4736   -2.5574 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  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  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  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 11 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32  5  1  0  0  0  0
 32 10  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
  5 37  1  6  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  9 40  1  0  0  0  0
 11 41  1  1  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  6  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
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 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  1  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 28 65  1  1  0  0  0
 31 66  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003518

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]1([H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C2=C([H])C(=O)C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])=O)[C@@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H36O6/c1-6-17(2)13-18(3)9-7-8-10-25(30)33-24-12-11-21(26(31)32)27(5)22(19(4)16-28)14-20(29)15-23(24)27/h7-10,15-18,21-22,24H,4,6,11-14H2,1-3,5H3,(H,31,32)/b9-7+,10-8+/t17-,18-,21+,22+,24+,27-/m1/s1

> <INCHI_KEY>
PDQFETFKTODSNI-JCKHCUFASA-N

> <FORMULA>
C27H36O6

> <MOLECULAR_WEIGHT>
456.579

> <EXACT_MASS>
456.251188879

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
50.83829476780636

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4S,8R,8aS)-4-{[(2E,4E,6S,8R)-6,8-dimethyldeca-2,4-dienoyl]oxy}-8a-methyl-6-oxo-8-(3-oxoprop-1-en-2-yl)-1,2,3,4,6,7,8,8a-octahydronaphthalene-1-carboxylic acid

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
5.134742780666667

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.501388953973755

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.1449129929607995

> <JCHEM_PKA_STRONGEST_BASIC>
-4.616838142164187

> <JCHEM_POLAR_SURFACE_AREA>
97.74000000000001

> <JCHEM_REFRACTIVITY>
129.36159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,8R,8aS)-4-{[(2E,4E,6S,8R)-6,8-dimethyldeca-2,4-dienoyl]oxy}-8a-methyl-6-oxo-8-(3-oxoprop-1-en-2-yl)-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 69 70  0  0  0  0  0  0  0  0999 V2000
    5.6015    1.0812    1.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9245    1.4259    0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9790    2.4655    0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4754    2.9297    1.6470 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4158    0.9269   -0.5448 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8221    2.1672   -1.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3892    2.3278   -0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8216    3.2740   -1.6296 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6733    1.4541   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1587    0.2231    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   -0.6337    1.0431 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0282   -0.3503    0.8354 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042    0.1582    1.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6480    0.4025    2.9265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010    0.4046    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6922    0.1512    0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0925    0.4131   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6102    0.1742   -1.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9903    0.3725   -1.6397 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4167   -0.8143   -2.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9971    0.8558   -0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3637    0.0833    0.4957 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9196   -1.2917    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5854    0.8148    1.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0481    0.1103    2.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5938   -2.1064    0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384   -2.4323   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501   -1.4857    0.0123 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0308   -2.0872   -0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6810   -1.5638   -1.5692 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4108   -3.3555   -0.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4244   -0.1704   -0.5222 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9928   -0.4229   -1.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1157    1.5643    2.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8641    0.3754    2.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3248    2.8266   -0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2870    0.6478   -1.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3238    3.0728   -0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0997    2.2193   -2.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7560    1.8077    0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6049   -0.3499    2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8816    0.8093    2.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0683   -0.2484   -0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6918    0.8269    0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8915   -0.2417   -1.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8916    1.2066   -2.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6854   -0.8227   -3.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2832   -1.7830   -2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3956   -0.6454   -2.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6892    1.9090   -0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9707    1.0729   -1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6777   -0.0211    1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7859   -1.5553    0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1003   -2.0037    0.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3423   -1.3180   -0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3850    0.9418    0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2501    1.8403    1.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1990   -0.4604    2.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9519   -0.5153    2.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3384    0.8650    3.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9481   -2.5476    1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6406   -2.6116    0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2847   -2.3475   -1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549   -3.4517   -0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9847   -1.5644    1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2021   -3.6761    0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5516   -1.2640   -2.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9013   -0.5332   -2.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2637    0.4736   -2.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 11 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 28 32  1  0
 32 33  1  6
 32  5  1  0
 32 10  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  5 37  1  6
  6 38  1  0
  6 39  1  0
  9 40  1  0
 11 41  1  1
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  6
 20 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  1
 23 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  0
 24 57  1  0
 25 58  1  0
 25 59  1  0
 25 60  1  0
 26 61  1  0
 26 62  1  0
 27 63  1  0
 27 64  1  0
 28 65  1  1
 31 66  1  0
 33 67  1  0
 33 68  1  0
 33 69  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       5.601   1.081   1.944  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.925   1.426   0.752  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.979   2.466   0.603  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.475   2.930   1.647  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.416   0.927  -0.545  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.822   2.167  -1.221  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.389   2.328  -0.996  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.822   3.274  -1.630  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.673   1.454  -0.103  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.159   0.223   0.148  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.425  -0.634   1.043  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.028  -0.350   0.835  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.204   0.158   1.797  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.648   0.403   2.926  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.201   0.405   1.461  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.692   0.151   0.268  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.092   0.413  -0.015  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.610   0.174  -1.181  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.990   0.373  -1.640  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.417  -0.814  -2.490  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.997   0.856  -0.699  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.364   0.083   0.496  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.920  -1.292   0.115  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.585   0.815   1.115  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.048   0.110   2.346  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.594  -2.106   0.821  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.638  -2.432  -0.215  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.850  -1.486   0.012  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.031  -2.087  -0.658  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.681  -1.564  -1.569  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.411  -3.356  -0.193  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.424  -0.170  -0.522  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.993  -0.423  -1.990  0.00  0.00           C+0
HETATM   34  H   UNK     0       6.116   1.564   2.794  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.864   0.375   2.230  0.00  0.00           H+0
HETATM   36  H   UNK     0       7.325   2.827  -0.337  0.00  0.00           H+0
HETATM   37  H   UNK     0       6.287   0.648  -1.155  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.324   3.073  -0.757  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.100   2.219  -2.274  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.756   1.808   0.348  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.605  -0.350   2.098  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.882   0.809   2.204  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.068  -0.248  -0.503  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.692   0.827   0.746  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.892  -0.242  -1.932  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.892   1.207  -2.428  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.685  -0.823  -3.358  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.283  -1.783  -2.016  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.396  -0.645  -2.982  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.689   1.909  -0.387  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.971   1.073  -1.251  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.678  -0.021   1.319  0.00  0.00           H+0
HETATM   53  H   UNK     0      -7.786  -1.555   0.787  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.100  -2.004   0.206  0.00  0.00           H+0
HETATM   55  H   UNK     0      -7.342  -1.318  -0.899  0.00  0.00           H+0
HETATM   56  H   UNK     0      -8.385   0.942   0.368  0.00  0.00           H+0
HETATM   57  H   UNK     0      -7.250   1.840   1.398  0.00  0.00           H+0
HETATM   58  H   UNK     0      -7.199  -0.460   2.775  0.00  0.00           H+0
HETATM   59  H   UNK     0      -8.952  -0.515   2.181  0.00  0.00           H+0
HETATM   60  H   UNK     0      -8.338   0.865   3.102  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.948  -2.548   1.778  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.641  -2.612   0.578  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.285  -2.348  -1.259  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.055  -3.452  -0.093  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.985  -1.564   1.107  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.202  -3.676   0.745  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.552  -1.264  -2.432  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.901  -0.533  -2.082  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.264   0.474  -2.557  0.00  0.00           H+0
CONECT    1    2   34   35                                                  
CONECT    2    1    3    5                                                  
CONECT    3    2    4   36                                                  
CONECT    4    3                                                            
CONECT    5    2    6   32   37                                             
CONECT    6    5    7   38   39                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   40                                                  
CONECT   10    9   11   32                                                  
CONECT   11   10   12   26   41                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   42                                                  
CONECT   16   15   17   43                                                  
CONECT   17   16   18   44                                                  
CONECT   18   17   19   45                                                  
CONECT   19   18   20   21   46                                             
CONECT   20   19   47   48   49                                             
CONECT   21   19   22   50   51                                             
CONECT   22   21   23   24   52                                             
CONECT   23   22   53   54   55                                             
CONECT   24   22   25   56   57                                             
CONECT   25   24   58   59   60                                             
CONECT   26   11   27   61   62                                             
CONECT   27   26   28   63   64                                             
CONECT   28   27   29   32   65                                             
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   66                                                       
CONECT   32   28   33    5   10                                             
CONECT   33   32   67   68   69                                             
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    3                                                            
CONECT   37    5                                                            
CONECT   38    6                                                            
CONECT   39    6                                                            
CONECT   40    9                                                            
CONECT   41   11                                                            
CONECT   42   15                                                            
CONECT   43   16                                                            
CONECT   44   17                                                            
CONECT   45   18                                                            
CONECT   46   19                                                            
CONECT   47   20                                                            
CONECT   48   20                                                            
CONECT   49   20                                                            
CONECT   50   21                                                            
CONECT   51   21                                                            
CONECT   52   22                                                            
CONECT   53   23                                                            
CONECT   54   23                                                            
CONECT   55   23                                                            
CONECT   56   24                                                            
CONECT   57   24                                                            
CONECT   58   25                                                            
CONECT   59   25                                                            
CONECT   60   25                                                            
CONECT   61   26                                                            
CONECT   62   26                                                            
CONECT   63   27                                                            
CONECT   64   27                                                            
CONECT   65   28                                                            
CONECT   66   31                                                            
CONECT   67   33                                                            
CONECT   68   33                                                            
CONECT   69   33                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  140    0
END

RDKit          3D

69 70  0  0  0  0  0  0  0  0999 V2000
    5.6015    1.0812    1.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9245    1.4259    0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9790    2.4655    0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4754    2.9297    1.6470 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4158    0.9269   -0.5448 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8221    2.1672   -1.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3892    2.3278   -0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8216    3.2740   -1.6296 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6733    1.4541   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1587    0.2231    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   -0.6337    1.0431 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0282   -0.3503    0.8354 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042    0.1582    1.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6480    0.4025    2.9265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010    0.4046    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6922    0.1512    0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0925    0.4131   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6102    0.1742   -1.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9903    0.3725   -1.6397 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4167   -0.8143   -2.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9971    0.8558   -0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3637    0.0833    0.4957 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9196   -1.2917    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5854    0.8148    1.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0481    0.1103    2.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5938   -2.1064    0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384   -2.4323   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501   -1.4857    0.0123 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0308   -2.0872   -0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6810   -1.5638   -1.5692 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4108   -3.3555   -0.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4244   -0.1704   -0.5222 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9928   -0.4229   -1.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1157    1.5643    2.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8641    0.3754    2.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3248    2.8266   -0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2870    0.6478   -1.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3238    3.0728   -0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0997    2.2193   -2.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7560    1.8077    0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6049   -0.3499    2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8816    0.8093    2.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0683   -0.2484   -0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6918    0.8269    0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8915   -0.2417   -1.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8916    1.2066   -2.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6854   -0.8227   -3.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2832   -1.7830   -2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3956   -0.6454   -2.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6892    1.9090   -0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9707    1.0729   -1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6777   -0.0211    1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7859   -1.5553    0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1003   -2.0037    0.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3423   -1.3180   -0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3850    0.9418    0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2501    1.8403    1.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1990   -0.4604    2.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9519   -0.5153    2.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3384    0.8650    3.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9481   -2.5476    1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6406   -2.6116    0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2847   -2.3475   -1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549   -3.4517   -0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9847   -1.5644    1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2021   -3.6761    0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5516   -1.2640   -2.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9013   -0.5332   -2.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2637    0.4736   -2.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 11 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 28 32  1  0
 32 33  1  6
 32  5  1  0
 32 10  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  5 37  1  6
  6 38  1  0
  6 39  1  0
  9 40  1  0
 11 41  1  1
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  6
 20 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  1
 23 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  0
 24 57  1  0
 25 58  1  0
 25 59  1  0
 25 60  1  0
 26 61  1  0
 26 62  1  0
 27 63  1  0
 27 64  1  0
 28 65  1  1
 31 66  1  0
 33 67  1  0
 33 68  1  0
 33 69  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1R,4S,8R,8AS)-4-{[(2E,4E)-6,8-dimethyldeca-2,4-dienoyl]oxy}-8a-methyl-6-oxo-8-(3-oxoprop-1-en-2-yl)-1,2,3,4,6,7,8,8a-octahydronaphthalene-1-carboxylate	Generator
(1R,4S,8R,8AS)-4-((2E,4E)-6,8-dimethyldeca-2,4-dienoyloxy)-8a-methyl-6-oxo-8-(3-oxoprop-1-en-2-yl)-1,2,3,4,6,7,8,8a-octahydronaphthalene-1-carboxylate	Generator

Chemical Formula

C₂₇H₃₆O₆

Average Mass

456.5790 Da

Monoisotopic Mass

456.25119 Da

IUPAC Name

(1R,4S,8R,8aS)-4-{[(2E,4E,6S,8R)-6,8-dimethyldeca-2,4-dienoyl]oxy}-8a-methyl-6-oxo-8-(3-oxoprop-1-en-2-yl)-1,2,3,4,6,7,8,8a-octahydronaphthalene-1-carboxylic acid

Traditional Name

(1R,4S,8R,8aS)-4-{[(2E,4E,6S,8R)-6,8-dimethyldeca-2,4-dienoyl]oxy}-8a-methyl-6-oxo-8-(3-oxoprop-1-en-2-yl)-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCC(C)CC(C)\C=C\C=C\C(=O)O[C@H]1CC[C@@H](C(O)=O)[C@]2(C)[C@@H](CC(=O)C=C12)C(=C)C=O

InChI Identifier

InChI=1S/C27H36O6/c1-6-17(2)13-18(3)9-7-8-10-25(30)33-24-12-11-21(26(31)32)27(5)22(19(4)16-28)14-20(29)15-23(24)27/h7-10,15-18,21-22,24H,4,6,11-14H2,1-3,5H3,(H,31,32)/b9-7+,10-8+/t17?,18?,21-,22-,24-,27+/m0/s1

InChI Key

PDQFETFKTODSNI-JCKHCUFASA-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
Unknown-fungus sp.	NPAtlas	11079806

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	4.02	ALOGPS
logP	5.13	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	4.14	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	97.74 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	129.36 m³·mol⁻¹	ChemAxon
Polarizability	50.84 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA013708

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8109389

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9933761

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Puar MS, Barrabee E, Hallade M, Patel M: Sch 420789: a novel fungal metabolite with phospholipase D inhibitory activity. J Antibiot (Tokyo). 2000 Aug;53(8):837-8. doi: 10.7164/antibiotics.53.837. [PubMed:11079806 ]

Showing NP-Card for Sch 420789 (NP0003518)

MOL for NP0003518 (Sch 420789)

3D MOL for NP0003518 (Sch 420789)

3D SDF for NP0003518 (Sch 420789)

3D-SDF for NP0003518 (Sch 420789)

PDB for NP0003518 (Sch 420789)

3D PDB for NP0003518 (Sch 420789)

SMILES for NP0003518 (Sch 420789)

INCHI for NP0003518 (Sch 420789)

Structure for NP0003518 (Sch 420789)

3D Structure for NP0003518 (Sch 420789)