NP-MRD: Showing NP-Card for 3-Acetyl-11-(3-methylbutanoyl)-13-propanoylilikonapyrone (NP0042943)

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Record Information

Version

1.0

Created at

2021-06-21 00:28:45 UTC

Updated at

2021-06-30 00:18:20 UTC

NP-MRD ID

NP0042943

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-Acetyl-11-(3-methylbutanoyl)-13-propanoylilikonapyrone

Provided By

JEOL Database JEOL Logo

Description

CHEMBL3087306 belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. 3-Acetyl-11-(3-methylbutanoyl)-13-propanoylilikonapyrone is found in Onchidium sp. It was first documented in 2013 (Carbone, M., et al.). Based on a literature review very few articles have been published on CHEMBL3087306.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102283D          

114115  0  0  0  0            999 V2000
    2.7252    4.2214    0.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6923    3.4990    1.8178 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5195    2.0618    1.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879    1.1075    2.1453 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1121    1.9914    0.1021 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8937    0.6694   -0.4328 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1433    0.8120   -1.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1779    1.7506   -2.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3171    0.1462   -1.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4604    0.1278   -2.4632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7446   -1.3180   -2.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7058    0.7674   -1.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1686    0.0783   -0.7508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2867    0.5076   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5914   -0.3672    1.1284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3830   -1.6031    0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9861    1.5996   -0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2186    2.1313    0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5191    2.3661   -1.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1116    3.3769   -1.9696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3132    1.8768   -2.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9234    2.7105   -3.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430    0.0010   -0.8245 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1406    0.8967   -1.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0877   -1.4091   -1.4611 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4221   -1.9140   -1.7328 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7022   -2.3152   -3.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9073   -2.3391   -3.9306 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1615   -2.6934   -3.1089 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3852   -3.9324   -3.9862 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8794   -4.1203   -4.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8107   -5.1913   -3.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2967   -2.4481   -0.6024 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3105   -3.8422   -1.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571   -2.5622    0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1272   -2.7117    0.9566 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7493   -2.7324    2.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2684   -2.8253    2.0717 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6442   -3.9947    1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8513   -1.4596    1.6102 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3725   -1.5145    1.3827 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9720   -0.1742    0.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5863   -0.5208    2.6828 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0798    0.6954    2.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540    1.4676    3.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9221    1.1171    1.2066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0618   -2.6763    3.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6196   -2.6506    4.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5767   -2.6112    3.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8895   -2.6353    4.2870 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9475   -2.5237    1.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5477   -2.4178    1.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4047    4.2948   -0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    3.6956    0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8824    5.2364    1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0069    3.5097    2.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8327    2.5647   -2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698    1.2105   -3.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8625   -1.7595   -3.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1325    0.1818    1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480   -0.6782    1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0175    2.2796   -0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8047    0.9202   -2.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5697   -2.8708   -2.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8839   -3.7906   -4.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0536   -4.9889   -4.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2977   -3.2427   -4.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4341   -4.2725   -3.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7274   -5.1094   -3.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2596   -5.3700   -2.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0002   -6.0721   -3.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2565   -2.1167   -0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6395   -4.5223   -0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9670   -3.7953   -2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3098   -4.2900   -1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6973   -3.0617    3.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7126   -4.2227    1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4123   -3.7767    0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1053   -4.9063    1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3591   -1.1489    0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8718   -1.8475    2.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0375   -0.2926    0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9528    0.9656    4.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1843   -1.8233    5.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9845   -3.1777    2.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
 49 50  2  0  0  0  0
  7  6  1  0  0  0  0
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M  END

     RDKit          3D

114115  0  0  0  0  0  0  0  0999 V2000
    2.7252    4.2214    0.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6923    3.4990    1.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195    2.0618    1.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879    1.1075    2.1453 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1121    1.9914    0.1021 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3830   -1.6031    0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9861    1.5996   -0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2186    2.1313    0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5191    2.3661   -1.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1116    3.3769   -1.9696 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9234    2.7105   -3.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430    0.0010   -0.8245 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1406    0.8967   -1.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0877   -1.4091   -1.4611 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4221   -1.9140   -1.7328 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212102283D          

114115  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0042943

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(=C(\C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C1=C(C(=O)C(=C(O1)[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(C1=C(C(=O)C(=C(O1)C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H62O10/c1-16-32-24(8)36(46)26(10)38(49-32)22(6)20-23(7)39(50-34(44)18-3)29(13)42(51-35(45)19-21(4)5)30(14)41-28(12)37(47)27(11)40(52-41)25(9)33(17-2)48-31(15)43/h20-22,25,29-30,33,39,42H,16-19H2,1-15H3/b23-20+/t22-,25+,29+,30+,33+,39+,42-/m1/s1

> <INCHI_KEY>
YBYLWJQWQYRXKJ-JIBIURQTSA-N

> <FORMULA>
C42H62O10

> <MOLECULAR_WEIGHT>
726.948

> <EXACT_MASS>
726.434298196

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
81.06816279783015

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R,6E,8R)-2-{6-[(2S,3S)-3-(acetyloxy)pentan-2-yl]-3,5-dimethyl-4-oxo-4H-pyran-2-yl}-8-(6-ethyl-3,5-dimethyl-4-oxo-4H-pyran-2-yl)-4,6-dimethyl-5-(propanoyloxy)non-6-en-3-yl 3-methylbutanoate

> <ALOGPS_LOGP>
6.84

> <JCHEM_LOGP>
8.339847581

> <ALOGPS_LOGS>
-5.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.969534050397078

> <JCHEM_POLAR_SURFACE_AREA>
131.5

> <JCHEM_REFRACTIVITY>
205.57560000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.52e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5R,6E,8R)-2-{6-[(2S,3S)-3-(acetyloxy)pentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl}-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-4,6-dimethyl-5-(propanoyloxy)non-6-en-3-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

114115  0  0  0  0  0  0  0  0999 V2000
    2.7252    4.2214    0.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6923    3.4990    1.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195    2.0618    1.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879    1.1075    2.1453 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1121    1.9914    0.1021 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8937    0.6694   -0.4328 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1433    0.8120   -1.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1779    1.7506   -2.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4604    0.1278   -2.4632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7446   -1.3180   -2.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7058    0.7674   -1.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5914   -0.3672    1.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9234    2.7105   -3.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430    0.0010   -0.8245 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1406    0.8967   -1.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0877   -1.4091   -1.4611 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4221   -1.9140   -1.7328 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7022   -2.3152   -3.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9073   -2.3391   -3.9306 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3852   -3.9324   -3.9862 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8794   -4.1203   -4.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8107   -5.1913   -3.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2967   -2.4481   -0.6024 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3105   -3.8422   -1.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2684   -2.8253    2.0717 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6442   -3.9947    1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8513   -1.4596    1.6102 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3725   -1.5145    1.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9720   -0.1742    0.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5863   -0.5208    2.6828 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0798    0.6954    2.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540    1.4676    3.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9221    1.1171    1.2066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0618   -2.6763    3.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6196   -2.6506    4.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5767   -2.6112    3.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8895   -2.6353    4.2870 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9475   -2.5237    1.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5477   -2.4178    1.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4047    4.2948   -0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    3.6956    0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8824    5.2364    1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197    3.9992    1.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0069    3.5097    2.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4386    0.0676    0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8327    2.5647   -2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698    1.2105   -3.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7173    2.2350   -3.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991   -0.4719   -0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1576    0.6455   -3.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0138   -1.9577   -2.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680   -1.3542   -3.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8625   -1.7595   -3.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1325    0.1818    1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3495   -1.3300    0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8356   -2.2062   -0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5424   -1.2871   -2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6838   -1.8235   -3.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5697   -2.8708   -2.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8839   -3.7906   -4.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0536   -4.9889   -4.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2977   -3.2427   -4.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4341   -4.2725   -3.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7274   -5.1094   -3.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2596   -5.3700   -2.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0002   -6.0721   -3.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2565   -2.1167   -0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6395   -4.5223   -0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9670   -3.7953   -2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3098   -4.2900   -1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6973   -3.0617    3.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7126   -4.2227    1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4123   -3.7767    0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1053   -4.9063    1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3591   -1.1489    0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8718   -1.8475    2.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6089   -2.2373    0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8829    0.5649    1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4819    0.2196    0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0375   -0.2926    0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9528    0.9656    4.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6467    1.5615    4.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4191    2.4716    3.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3891   -3.5873    5.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7015   -2.5071    4.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1843   -1.8233    5.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543   -1.4308    2.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0000   -2.5731    0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9845   -3.1777    2.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
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 45108  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       2.725   4.221   0.974  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.692   3.499   1.818  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.520   2.062   1.397  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.688   1.107   2.145  0.00  0.00           O+0
HETATM    5  O   UNK     0       1.112   1.991   0.102  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.894   0.669  -0.433  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.143   0.812  -1.549  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.178   1.751  -2.681  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.317   0.146  -1.466  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.460   0.128  -2.463  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.745  -1.318  -2.894  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.706   0.767  -1.864  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.169   0.078  -0.751  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.287   0.508  -0.061  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.591  -0.367   1.128  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.383  -1.603   0.728  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.986   1.600  -0.415  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.219   2.131   0.250  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.519   2.366  -1.601  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.112   3.377  -1.970  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.313   1.877  -2.327  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.923   2.711  -3.511  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.243   0.001  -0.825  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.141   0.897  -1.699  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.088  -1.409  -1.461  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.422  -1.914  -1.733  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.702  -2.315  -3.002  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.907  -2.339  -3.931  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.162  -2.693  -3.109  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.385  -3.932  -3.986  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.879  -4.120  -4.253  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.811  -5.191  -3.333  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.297  -2.448  -0.602  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.311  -3.842  -1.242  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.757  -2.562   0.846  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.127  -2.712   0.957  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.749  -2.732   2.193  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.268  -2.825   2.072  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.644  -3.995   1.151  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.851  -1.460   1.610  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.372  -1.515   1.383  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.972  -0.174   0.977  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.586  -0.521   2.683  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.080   0.695   2.343  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.754   1.468   3.585  0.00  0.00           C+0
HETATM   46  O   UNK     0       4.922   1.117   1.207  0.00  0.00           O+0
HETATM   47  C   UNK     0       3.062  -2.676   3.348  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.620  -2.651   4.739  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.577  -2.611   3.269  0.00  0.00           C+0
HETATM   50  O   UNK     0       0.890  -2.635   4.287  0.00  0.00           O+0
HETATM   51  C   UNK     0       0.948  -2.524   1.922  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.548  -2.418   1.932  0.00  0.00           C+0
HETATM   53  H   UNK     0       2.405   4.295  -0.070  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.685   3.696   0.991  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.882   5.236   1.351  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.720   3.999   1.765  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.007   3.510   2.867  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.439   0.068   0.363  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.833   2.565  -2.356  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.670   1.210  -3.495  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.717   2.235  -3.081  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.499  -0.472  -0.586  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.158   0.646  -3.374  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.014  -1.958  -2.045  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.568  -1.354  -3.616  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.863  -1.760  -3.372  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.133   0.182   1.906  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.648  -0.678   1.595  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.349  -1.330   0.292  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.836  -2.206  -0.004  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.574  -2.229   1.606  0.00  0.00           H+0
HETATM   72  H   UNK     0      -7.620   1.459   1.012  0.00  0.00           H+0
HETATM   73  H   UNK     0      -8.018   2.280  -0.485  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.006   3.093   0.729  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.759   2.784  -4.215  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.076   2.314  -4.072  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.654   3.722  -3.188  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.820  -0.115   0.101  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.171   0.523  -1.702  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.805   0.920  -2.739  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.183   1.923  -1.324  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.542  -1.287  -2.406  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.684  -1.823  -3.524  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.570  -2.871  -2.107  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.884  -3.791  -4.952  0.00  0.00           H+0
HETATM   86  H   UNK     0       7.054  -4.989  -4.897  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.298  -3.243  -4.757  0.00  0.00           H+0
HETATM   88  H   UNK     0       7.434  -4.272  -3.321  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.727  -5.109  -3.201  0.00  0.00           H+0
HETATM   90  H   UNK     0       5.260  -5.370  -2.350  0.00  0.00           H+0
HETATM   91  H   UNK     0       5.000  -6.072  -3.955  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.257  -2.117  -0.623  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.640  -4.522  -0.705  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.967  -3.795  -2.281  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.310  -4.290  -1.232  0.00  0.00           H+0
HETATM   96  H   UNK     0       5.697  -3.062   3.051  0.00  0.00           H+0
HETATM   97  H   UNK     0       6.713  -4.223   1.221  0.00  0.00           H+0
HETATM   98  H   UNK     0       5.412  -3.777   0.104  0.00  0.00           H+0
HETATM   99  H   UNK     0       5.105  -4.906   1.434  0.00  0.00           H+0
HETATM  100  H   UNK     0       5.359  -1.149   0.679  0.00  0.00           H+0
HETATM  101  H   UNK     0       7.872  -1.847   2.301  0.00  0.00           H+0
HETATM  102  H   UNK     0       7.609  -2.237   0.595  0.00  0.00           H+0
HETATM  103  H   UNK     0       7.883   0.565   1.778  0.00  0.00           H+0
HETATM  104  H   UNK     0       7.482   0.220   0.081  0.00  0.00           H+0
HETATM  105  H   UNK     0       9.037  -0.293   0.755  0.00  0.00           H+0
HETATM  106  H   UNK     0       3.953   0.966   4.133  0.00  0.00           H+0
HETATM  107  H   UNK     0       5.647   1.562   4.209  0.00  0.00           H+0
HETATM  108  H   UNK     0       4.419   2.472   3.311  0.00  0.00           H+0
HETATM  109  H   UNK     0       3.389  -3.587   5.257  0.00  0.00           H+0
HETATM  110  H   UNK     0       4.702  -2.507   4.772  0.00  0.00           H+0
HETATM  111  H   UNK     0       3.184  -1.823   5.310  0.00  0.00           H+0
HETATM  112  H   UNK     0      -0.854  -1.431   2.293  0.00  0.00           H+0
HETATM  113  H   UNK     0      -1.000  -2.573   0.950  0.00  0.00           H+0
HETATM  114  H   UNK     0      -0.985  -3.178   2.590  0.00  0.00           H+0
CONECT    1    2   53   54   55                                             
CONECT    2    1    3   56   57                                             
CONECT    3    5    4    2                                                  
CONECT    4    3                                                            
CONECT    5    6    3                                                       
CONECT    6    7   23    5   58                                             
CONECT    7    6    9    8                                                  
CONECT    8    7   59   60   61                                             
CONECT    9   10    7   62                                                  
CONECT   10    9   12   11   63                                             
CONECT   11   10   64   65   66                                             
CONECT   12   21   10   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16   67   68                                             
CONECT   16   15   69   70   71                                             
CONECT   17   14   19   18                                                  
CONECT   18   17   72   73   74                                             
CONECT   19   21   17   20                                                  
CONECT   20   19                                                            
CONECT   21   22   12   19                                                  
CONECT   22   21   75   76   77                                             
CONECT   23   25   24    6   78                                             
CONECT   24   23   79   80   81                                             
CONECT   25   23   33   26   82                                             
CONECT   26   25   27                                                       
CONECT   27   28   29   26                                                  
CONECT   28   27                                                            
CONECT   29   30   27   83   84                                             
CONECT   30   29   31   32   85                                             
CONECT   31   30   86   87   88                                             
CONECT   32   30   89   90   91                                             
CONECT   33   34   35   25   92                                             
CONECT   34   33   93   94   95                                             
CONECT   35   33   36   51                                                  
CONECT   36   37   35                                                       
CONECT   37   38   36   47                                                  
CONECT   38   40   37   39   96                                             
CONECT   39   38   97   98   99                                             
CONECT   40   41   38   43  100                                             
CONECT   41   40   42  101  102                                             
CONECT   42   41  103  104  105                                             
CONECT   43   40   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44  106  107  108                                             
CONECT   46   44                                                            
CONECT   47   48   37   49                                                  
CONECT   48   47  109  110  111                                             
CONECT   49   50   47   51                                                  
CONECT   50   49                                                            
CONECT   51   52   49   35                                                  
CONECT   52   51  112  113  114                                             
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    2                                                            
CONECT   57    2                                                            
CONECT   58    6                                                            
CONECT   59    8                                                            
CONECT   60    8                                                            
CONECT   61    8                                                            
CONECT   62    9                                                            
CONECT   63   10                                                            
CONECT   64   11                                                            
CONECT   65   11                                                            
CONECT   66   11                                                            
CONECT   67   15                                                            
CONECT   68   15                                                            
CONECT   69   16                                                            
CONECT   70   16                                                            
CONECT   71   16                                                            
CONECT   72   18                                                            
CONECT   73   18                                                            
CONECT   74   18                                                            
CONECT   75   22                                                            
CONECT   76   22                                                            
CONECT   77   22                                                            
CONECT   78   23                                                            
CONECT   79   24                                                            
CONECT   80   24                                                            
CONECT   81   24                                                            
CONECT   82   25                                                            
CONECT   83   29                                                            
CONECT   84   29                                                            
CONECT   85   30                                                            
CONECT   86   31                                                            
CONECT   87   31                                                            
CONECT   88   31                                                            
CONECT   89   32                                                            
CONECT   90   32                                                            
CONECT   91   32                                                            
CONECT   92   33                                                            
CONECT   93   34                                                            
CONECT   94   34                                                            
CONECT   95   34                                                            
CONECT   96   38                                                            
CONECT   97   39                                                            
CONECT   98   39                                                            
CONECT   99   39                                                            
CONECT  100   40                                                            
CONECT  101   41                                                            
CONECT  102   41                                                            
CONECT  103   42                                                            
CONECT  104   42                                                            
CONECT  105   42                                                            
CONECT  106   45                                                            
CONECT  107   45                                                            
CONECT  108   45                                                            
CONECT  109   48                                                            
CONECT  110   48                                                            
CONECT  111   48                                                            
CONECT  112   52                                                            
CONECT  113   52                                                            
CONECT  114   52                                                            
MASTER        0    0    0    0    0    0    0    0  114    0  230    0
END

RDKit          3D

114115  0  0  0  0  0  0  0  0999 V2000
    2.7252    4.2214    0.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6923    3.4990    1.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195    2.0618    1.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879    1.1075    2.1453 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₆₂O₁₀

Average Mass

726.9480 Da

Monoisotopic Mass

726.43430 Da

IUPAC Name

(2R,3R,4R,5R,6E,8R)-2-{6-[(2S,3S)-3-(acetyloxy)pentan-2-yl]-3,5-dimethyl-4-oxo-4H-pyran-2-yl}-8-(6-ethyl-3,5-dimethyl-4-oxo-4H-pyran-2-yl)-4,6-dimethyl-5-(propanoyloxy)non-6-en-3-yl 3-methylbutanoate

Traditional Name

(2R,3R,4R,5R,6E,8R)-2-{6-[(2S,3S)-3-(acetyloxy)pentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl}-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-4,6-dimethyl-5-(propanoyloxy)non-6-en-3-yl 3-methylbutanoate

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C1=C(C(=O)C(=C(O1)[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(C1=C(C(=O)C(=C(O1)C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C42H62O10/c1-16-32-24(8)36(46)26(10)38(49-32)22(6)20-23(7)39(50-34(44)18-3)29(13)42(51-35(45)19-21(4)5)30(14)41-28(12)37(47)27(11)40(52-41)25(9)33(17-2)48-31(15)43/h20-22,25,29-30,33,39,42H,16-19H2,1-15H3/b23-20+/t22-,25+,29+,30+,33+,39+,42-/m1/s1

InChI Key

YBYLWJQWQYRXKJ-JIBIURQTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Onchidium sp.	JEOL database	Carbone, M., et al, J. Nat. Prod. 76, 2065 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Tricarboxylic acid or derivatives
Fatty acid ester
Pyranone
Fatty acyl
Pyran
Heteroaromatic compound
Cyclic ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	6.84	ALOGPS
logP	8.34	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	131.5 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	205.58 m³·mol⁻¹	ChemAxon
Polarizability	81.07 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30771274

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72946417

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Carbone, M., et al. (2013). Carbone, M., et al, J. Nat. Prod. 76, 2065 (2013). J. Nat. Prod..

Showing NP-Card for 3-Acetyl-11-(3-methylbutanoyl)-13-propanoylilikonapyrone (NP0042943)

MOL for NP0042943 (3-Acetyl-11-(3-methylbutanoyl)-13-propanoylilikonapyrone)

3D MOL for NP0042943 (3-Acetyl-11-(3-methylbutanoyl)-13-propanoylilikonapyrone)

3D SDF for NP0042943 (3-Acetyl-11-(3-methylbutanoyl)-13-propanoylilikonapyrone)

3D-SDF for NP0042943 (3-Acetyl-11-(3-methylbutanoyl)-13-propanoylilikonapyrone)

PDB for NP0042943 (3-Acetyl-11-(3-methylbutanoyl)-13-propanoylilikonapyrone)

3D PDB for NP0042943 (3-Acetyl-11-(3-methylbutanoyl)-13-propanoylilikonapyrone)

SMILES for NP0042943 (3-Acetyl-11-(3-methylbutanoyl)-13-propanoylilikonapyrone)

INCHI for NP0042943 (3-Acetyl-11-(3-methylbutanoyl)-13-propanoylilikonapyrone)

Structure for NP0042943 (3-Acetyl-11-(3-methylbutanoyl)-13-propanoylilikonapyrone)

3D Structure for NP0042943 (3-Acetyl-11-(3-methylbutanoyl)-13-propanoylilikonapyrone)