NP-MRD: Showing NP-Card for Methyl Capucinoate A (NP0025528)

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Record Information

Version

2.0

Created at

2021-06-19 17:37:46 UTC

Updated at

2021-06-29 23:50:33 UTC

NP-MRD ID

NP0025528

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Methyl Capucinoate A

Provided By

JEOL Database JEOL Logo

Description

Methyl Capucinoate A is found in Plakinastrella onkodes and Plakortis halichondrioides. Methyl Capucinoate A was first documented in 2001 (Williams, D. E., et al.). Based on a literature review very few articles have been published on methyl 2-[(3S,4R,6R)-6-[(2E,4E)-2,4-dimethyl-6-phenylhexa-2,4-dien-1-yl]-4,6-dimethyl-1,2-dioxan-3-yl]acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119373D          

 59 60  0  0  0  0            999 V2000
   -0.2772    1.6922   -5.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    0.7747   -5.2645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608   -0.4302   -5.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6840   -0.7206   -6.9340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2299   -1.3410   -5.1860 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8173   -1.5726   -3.7359 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5768   -2.2956   -3.7514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0413   -2.2265   -2.3924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7675   -3.1790   -1.5926 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5929   -4.5894   -2.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1289   -3.1941   -0.1721 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3195   -1.9565    0.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4149   -0.7205    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909   -2.0276    1.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3638   -0.9597    2.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8049   -0.5343    2.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3724   -0.4621    3.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4560    0.6170    4.5616 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3031    1.8583    4.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2651    2.7739    3.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4390    3.9141    2.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7186    4.1485    3.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2965    3.2419    4.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5941    2.1005    4.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8228   -2.4452   -2.9554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2030   -1.8012   -2.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7354    1.2774   -5.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6226    1.9447   -6.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2446   -2.2922   -5.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2220   -0.8876   -5.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6626   -0.6158   -3.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4701   -4.8475   -2.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9922   -4.6674   -3.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0946   -5.3460   -1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132   -4.0695    0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9537   -3.3566   -0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -0.3539   -0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4767   -0.9439    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542    0.1087    0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6101   -2.9584    2.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1462   -0.2552    1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4360   -1.3536    3.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9840    0.3291    3.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2591    2.5971    2.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8529   -2.4047   -2.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1342   -0.7984   -2.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  1  0  0  0  0
  9  8  1  0  0  0  0
 19 20  2  0  0  0  0
 17 15  2  0  0  0  0
 20 21  1  0  0  0  0
  9 25  1  0  0  0  0
 21 22  2  0  0  0  0
 17 18  1  0  0  0  0
 22 23  1  0  0  0  0
  8  7  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 15 14  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9 10  1  6  0  0  0
 14 12  2  0  0  0  0
  5  3  1  0  0  0  0
  6 26  1  0  0  0  0
  3  2  1  0  0  0  0
 12 11  1  0  0  0  0
  3  4  2  0  0  0  0
 26 25  1  0  0  0  0
 26 27  1  0  0  0  0
 12 13  1  0  0  0  0
  2  1  1  0  0  0  0
  9 11  1  0  0  0  0
 15 16  1  0  0  0  0
  6 33  1  1  0  0  0
 26 56  1  6  0  0  0
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  1 28  1  0  0  0  0
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 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
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M  END

     RDKit          3D

 59 60  0  0  0  0  0  0  0  0999 V2000
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   -1.1786    0.7747   -5.2645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608   -0.4302   -5.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6840   -0.7206   -6.9340 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8173   -1.5726   -3.7359 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5768   -2.2956   -3.7514 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7675   -3.1790   -1.5926 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192119373D          

 59 60  0  0  0  0            999 V2000
   -0.2772    1.6922   -5.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    0.7747   -5.2645 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2220   -0.8876   -5.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6626   -0.6158   -3.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4701   -4.8475   -2.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9922   -4.6674   -3.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5132   -4.0695    0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9537   -3.3566   -0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -0.3539   -0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4767   -0.9439    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542    0.1087    0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6101   -2.9584    2.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6293   -0.8758    3.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0097    4.6170    2.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2673    5.0354    3.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2966    3.4219    4.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0618    1.3995    5.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -3.5124   -1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3490   -1.8286   -0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9420   -3.4027   -3.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8529   -2.4047   -2.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1342   -0.7984   -2.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6975   -1.7185   -3.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0  0  0  0
  9  8  1  0  0  0  0
 19 20  2  0  0  0  0
 17 15  2  0  0  0  0
 20 21  1  0  0  0  0
  9 25  1  0  0  0  0
 21 22  2  0  0  0  0
 17 18  1  0  0  0  0
 22 23  1  0  0  0  0
  8  7  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 15 14  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9 10  1  6  0  0  0
 14 12  2  0  0  0  0
  5  3  1  0  0  0  0
  6 26  1  0  0  0  0
  3  2  1  0  0  0  0
 12 11  1  0  0  0  0
  3  4  2  0  0  0  0
 26 25  1  0  0  0  0
 26 27  1  0  0  0  0
 12 13  1  0  0  0  0
  2  1  1  0  0  0  0
  9 11  1  0  0  0  0
 15 16  1  0  0  0  0
  6 33  1  1  0  0  0
 26 56  1  6  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 14 42  1  0  0  0  0
 11 37  1  0  0  0  0
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 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
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 27 57  1  0  0  0  0
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 27 59  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025528

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(\C(=C(/[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H])=C(\C([H])([H])[H])C([H])([H])[C@@]1(OO[C@@]([H])(C([H])([H])C(=O)OC([H])([H])[H])[C@]([H])(C([H])([H])[H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O4/c1-17(11-12-20-9-7-6-8-10-20)13-18(2)15-23(4)16-19(3)21(26-27-23)14-22(24)25-5/h6-11,13,19,21H,12,14-16H2,1-5H3/b17-11+,18-13+/t19-,21+,23+/m1/s1

> <INCHI_KEY>
JWRNNTZFDDYDJM-MEOUUXEJSA-N

> <FORMULA>
C23H32O4

> <MOLECULAR_WEIGHT>
372.505

> <EXACT_MASS>
372.23005951

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
42.6757748035287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-[(3S,4R,6R)-6-[(2E,4E)-2,4-dimethyl-6-phenylhexa-2,4-dien-1-yl]-4,6-dimethyl-1,2-dioxan-3-yl]acetate

> <ALOGPS_LOGP>
6.02

> <JCHEM_LOGP>
5.339347110666666

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.837284369297989

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
108.80790000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl [(3S,4R,6R)-6-[(2E,4E)-2,4-dimethyl-6-phenylhexa-2,4-dien-1-yl]-4,6-dimethyl-1,2-dioxan-3-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 59 60  0  0  0  0  0  0  0  0999 V2000
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    2.2965    3.2419    4.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5941    2.1005    4.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2504   -2.7505   -1.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8228   -2.4452   -2.9554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2030   -1.8012   -2.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4865    0.8947    4.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2673    5.0354    3.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2966    3.4219    4.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0618    1.3995    5.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -3.5124   -1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9420   -3.4027   -3.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1342   -0.7984   -2.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6975   -1.7185   -3.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9  8  1  0
 19 20  2  0
 17 15  2  0
 20 21  1  0
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 23 24  2  0
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 15 14  1  0
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  9 10  1  6
 14 12  2  0
  5  3  1  0
  6 26  1  0
  3  2  1  0
 12 11  1  0
  3  4  2  0
 26 25  1  0
 26 27  1  0
 12 13  1  0
  2  1  1  0
  9 11  1  0
 15 16  1  0
  6 33  1  1
 26 56  1  6
 25 54  1  0
 25 55  1  0
 17 46  1  0
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 27 57  1  0
 27 58  1  0
 27 59  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.277   1.692  -5.885  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.179   0.775  -5.264  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.261  -0.430  -5.894  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.684  -0.721  -6.934  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.230  -1.341  -5.186  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.817  -1.573  -3.736  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.577  -2.296  -3.751  0.00  0.00           O+0
HETATM    8  O   UNK     0      -0.041  -2.227  -2.392  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.768  -3.179  -1.593  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.593  -4.589  -2.189  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.129  -3.194  -0.172  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.320  -1.956   0.699  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.415  -0.721   0.245  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.091  -2.028   1.804  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.364  -0.960   2.754  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.805  -0.534   2.792  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.372  -0.462   3.519  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.456   0.617   4.562  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.303   1.858   4.156  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.265   2.774   3.258  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.439   3.914   2.868  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.719   4.149   3.368  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.297   3.242   4.255  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.594   2.100   4.645  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.250  -2.751  -1.555  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.823  -2.445  -2.955  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.203  -1.801  -2.826  0.00  0.00           C+0
HETATM   28  H   UNK     0      -0.259   2.607  -5.286  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.735   1.277  -5.914  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.623   1.945  -6.893  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.245  -2.292  -5.732  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.222  -0.888  -5.271  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.663  -0.616  -3.221  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.470  -4.848  -2.259  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.992  -4.667  -3.205  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.095  -5.346  -1.577  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.513  -4.069   0.370  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.954  -3.357  -0.269  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.001  -0.354  -0.699  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.477  -0.944   0.098  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.354   0.109   0.953  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.610  -2.958   2.034  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.146  -0.255   1.788  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.436  -1.354   3.154  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.984   0.329   3.436  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.629  -0.876   3.396  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.486   0.895   4.803  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.043   0.222   5.499  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.259   2.597   2.853  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.010   4.617   2.171  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.267   5.035   3.062  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.297   3.422   4.640  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.062   1.399   5.333  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.858  -3.512  -1.051  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.349  -1.829  -0.968  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.942  -3.403  -3.479  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.853  -2.405  -2.183  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.134  -0.798  -2.391  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.697  -1.718  -3.798  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    6    3   31   32                                             
CONECT    6    5    7   26   33                                             
CONECT    7    8    6                                                       
CONECT    8    9    7                                                       
CONECT    9    8   25   10   11                                             
CONECT   10    9   34   35   36                                             
CONECT   11   12    9   37   38                                             
CONECT   12   14   11   13                                                  
CONECT   13   12   39   40   41                                             
CONECT   14   15   12   42                                                  
CONECT   15   17   14   16                                                  
CONECT   16   15   43   44   45                                             
CONECT   17   15   18   46                                                  
CONECT   18   19   17   47   48                                             
CONECT   19   18   20   24                                                  
CONECT   20   19   21   49                                                  
CONECT   21   20   22   50                                                  
CONECT   22   21   23   51                                                  
CONECT   23   22   24   52                                                  
CONECT   24   23   19   53                                                  
CONECT   25    9   26   54   55                                             
CONECT   26    6   25   27   56                                             
CONECT   27   26   57   58   59                                             
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    5                                                            
CONECT   32    5                                                            
CONECT   33    6                                                            
CONECT   34   10                                                            
CONECT   35   10                                                            
CONECT   36   10                                                            
CONECT   37   11                                                            
CONECT   38   11                                                            
CONECT   39   13                                                            
CONECT   40   13                                                            
CONECT   41   13                                                            
CONECT   42   14                                                            
CONECT   43   16                                                            
CONECT   44   16                                                            
CONECT   45   16                                                            
CONECT   46   17                                                            
CONECT   47   18                                                            
CONECT   48   18                                                            
CONECT   49   20                                                            
CONECT   50   21                                                            
CONECT   51   22                                                            
CONECT   52   23                                                            
CONECT   53   24                                                            
CONECT   54   25                                                            
CONECT   55   25                                                            
CONECT   56   26                                                            
CONECT   57   27                                                            
CONECT   58   27                                                            
CONECT   59   27                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  120    0
END

RDKit          3D

59 60  0  0  0  0  0  0  0  0999 V2000
   -0.2772    1.6922   -5.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    0.7747   -5.2645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608   -0.4302   -5.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6840   -0.7206   -6.9340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2299   -1.3410   -5.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173   -1.5726   -3.7359 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5768   -2.2956   -3.7514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0413   -2.2265   -2.3924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7675   -3.1790   -1.5926 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5929   -4.5894   -2.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1289   -3.1941   -0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3195   -1.9565    0.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4149   -0.7205    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909   -2.0276    1.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3638   -0.9597    2.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8049   -0.5343    2.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3724   -0.4621    3.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4560    0.6170    4.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3031    1.8583    4.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2651    2.7739    3.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4390    3.9141    2.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7186    4.1485    3.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2965    3.2419    4.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5941    2.1005    4.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2504   -2.7505   -1.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8228   -2.4452   -2.9554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2030   -1.8012   -2.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2591    2.6067   -5.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7354    1.2774   -5.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6226    1.9447   -6.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2446   -2.2922   -5.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2220   -0.8876   -5.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6626   -0.6158   -3.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4701   -4.8475   -2.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9922   -4.6674   -3.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0946   -5.3460   -1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132   -4.0695    0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9537   -3.3566   -0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -0.3539   -0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4767   -0.9439    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542    0.1087    0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6101   -2.9584    2.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1462   -0.2552    1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4360   -1.3536    3.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9840    0.3291    3.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293   -0.8758    3.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4865    0.8947    4.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426    0.2223    5.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2591    2.5971    2.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0097    4.6170    2.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2673    5.0354    3.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2966    3.4219    4.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0618    1.3995    5.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -3.5124   -1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3490   -1.8286   -0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9420   -3.4027   -3.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8529   -2.4047   -2.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1342   -0.7984   -2.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6975   -1.7185   -3.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
  9  8  1  0
 19 20  2  0
 17 15  2  0
 20 21  1  0
  9 25  1  0
 21 22  2  0
 17 18  1  0
 22 23  1  0
  8  7  1  0
 23 24  2  0
 24 19  1  0
 15 14  1  0
  6  5  1  0
  7  6  1  0
  9 10  1  6
 14 12  2  0
  5  3  1  0
  6 26  1  0
  3  2  1  0
 12 11  1  0
  3  4  2  0
 26 25  1  0
 26 27  1  0
 12 13  1  0
  2  1  1  0
  9 11  1  0
 15 16  1  0
  6 33  1  1
 26 56  1  6
 25 54  1  0
 25 55  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 14 42  1  0
 11 37  1  0
 11 38  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
  5 31  1  0
  5 32  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 27 57  1  0
 27 58  1  0
 27 59  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
Methyl 2-[(3S,4R,6R)-6-[(2E,4E)-2,4-dimethyl-6-phenylhexa-2,4-dien-1-yl]-4,6-dimethyl-1,2-dioxan-3-yl]acetic acid	Generator
(3S,4R,6R)-4,6-Dimethyl-6-[(2E,4E)-2,4-dimethyl-6-phenyl-2,4-hexadienyl]-1,2-dioxane-3-acetate methyl ester	Generator

Chemical Formula

C₂₃H₃₂O₄

Average Mass

372.5050 Da

Monoisotopic Mass

372.23006 Da

IUPAC Name

methyl 2-[(3S,4R,6R)-6-[(2E,4E)-2,4-dimethyl-6-phenylhexa-2,4-dien-1-yl]-4,6-dimethyl-1,2-dioxan-3-yl]acetate

Traditional Name

methyl [(3S,4R,6R)-6-[(2E,4E)-2,4-dimethyl-6-phenylhexa-2,4-dien-1-yl]-4,6-dimethyl-1,2-dioxan-3-yl]acetate

CAS Registry Number

Not Available

SMILES

[H]\C(\C(=C(/[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H])=C(\C([H])([H])[H])C([H])([H])[C@@]1(OO[C@@]([H])(C([H])([H])C(=O)OC([H])([H])[H])[C@]([H])(C([H])([H])[H])C1([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C23H32O4/c1-17(11-12-20-9-7-6-8-10-20)13-18(2)15-23(4)16-19(3)21(26-27-23)14-22(24)25-5/h6-11,13,19,21H,12,14-16H2,1-5H3/b17-11+,18-13+/t19-,21+,23+/m1/s1

InChI Key

JWRNNTZFDDYDJM-MEOUUXEJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Plakinastrella onkodes	LOTUS Database	35616633
Plakortis halichondrioides	JEOL database	Williams, D. E., et al, J. Nat. Prod. 64, 281 (2001)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	6.02	ALOGPS
logP	5.34	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.76 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	108.81 m³·mol⁻¹	ChemAxon
Polarizability	42.68 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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

8514724

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10339265

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Williams, D. E., et al. (2001). Williams, D. E., et al, J. Nat. Prod. 64, 281 (2001). J. Nat. Prod..

Showing NP-Card for Methyl Capucinoate A (NP0025528)

MOL for NP0025528 (Methyl Capucinoate A)

3D MOL for NP0025528 (Methyl Capucinoate A)

3D SDF for NP0025528 (Methyl Capucinoate A)

3D-SDF for NP0025528 (Methyl Capucinoate A)

PDB for NP0025528 (Methyl Capucinoate A)

3D PDB for NP0025528 (Methyl Capucinoate A)

SMILES for NP0025528 (Methyl Capucinoate A)

INCHI for NP0025528 (Methyl Capucinoate A)

Structure for NP0025528 (Methyl Capucinoate A)

3D Structure for NP0025528 (Methyl Capucinoate A)