NP-MRD: Showing NP-Card for 7-butyl 2,4-dimethyl (3ar,4s,7r,7as)-3,5-dihexadecyl-1-oxo-3a,4,7,7a-tetrahydroindene-2,4,7-tricarboxylate (NP0235597)

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Record Information

Version

2.0

Created at

2022-09-06 18:17:23 UTC

Updated at

2022-09-06 18:17:24 UTC

NP-MRD ID

NP0235597

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-butyl 2,4-dimethyl (3ar,4s,7r,7as)-3,5-dihexadecyl-1-oxo-3a,4,7,7a-tetrahydroindene-2,4,7-tricarboxylate

Description

Manzamenone F belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Based on a literature review very few articles have been published on Manzamenone F.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062220172D          

 57 58  0  0  1  0            999 V2000
   -8.1763   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3694   -7.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1144   -6.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3075   -6.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0525   -5.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2455   -5.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9906   -4.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1836   -4.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9287   -3.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1217   -3.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8668   -2.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0598   -2.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8049   -1.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9979   -1.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430   -0.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640   -0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3190    0.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2331    0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0219    1.7240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5302    2.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3371    2.1656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2752    3.1217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8273    3.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723    4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1244    5.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8694    5.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8288    1.8955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2413    2.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058    3.3637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0483    2.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6614    2.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4460    2.7356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4899    3.7975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1030    4.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1345    1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8490    1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5635    1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780    1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924    1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7069    1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214    1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358    1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503    1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5648    1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2792    1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9937    1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7082    1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4227    1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1371    1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8516    1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5661    1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3809    1.2824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1259    0.4978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6780   -0.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4230   -0.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4849    0.0563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0370   -0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  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  1  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 52 35  1  1  0  0  0
 27 52  1  0  0  0  0
 52 53  1  0  0  0  0
 17 53  1  0  0  0  0
 53 54  1  6  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END

     RDKit          3D

143144  0  0  0  0  0  0  0  0999 V2000
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  -12.3789    0.8973    1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0554    0.4307    1.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2235   -0.2988    0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9203    0.5759   -0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0973    0.0648   -1.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5390   -1.0432   -2.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8201   -2.4037   -1.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7743   -3.2399   -1.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1268   -2.8280   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1031   -3.8515    0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9893   -4.1023   -0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1292   -2.9128   -0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5275   -2.3891    0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5887   -1.2118    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4420   -1.5941   -0.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4378   -0.5316   -0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484   -0.0402   -2.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2131    0.9787   -2.3805 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7776    2.3519   -2.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132    3.0934   -3.2838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2887    2.9073   -1.1130 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8713   -2.5886    0.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3967   -1.6994    2.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6362   -0.3152    1.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6419   -0.3787    0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9673   -0.9304    0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9332   -0.9467   -0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2373   -1.5458   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2778   -1.6246   -1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309062220172D          

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M  END
> <DATABASE_ID>
NP0235597

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCC1=C(C(=O)OC)C(=O)[C@H]2[C@@H]1[C@H](C(=O)OC)C(CCCCCCCCCCCCCCCC)=C[C@H]2C(=O)OCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C50H86O7/c1-6-9-12-14-16-18-20-22-24-26-28-30-32-34-36-40-39-42(48(52)57-38-11-8-3)45-44(43(40)49(53)55-4)41(46(47(45)51)50(54)56-5)37-35-33-31-29-27-25-23-21-19-17-15-13-10-7-2/h39,42-45H,6-38H2,1-5H3/t42-,43-,44+,45-/m1/s1

> <INCHI_KEY>
RGLXAJSVJNBSFG-BLQHMJGJSA-N

> <FORMULA>
C50H86O7

> <MOLECULAR_WEIGHT>
799.231

> <EXACT_MASS>
798.637355109

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
104.62735591678286

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-butyl 2,4-dimethyl (3aR,4S,7R,7aS)-3,5-dihexadecyl-1-oxo-3a,4,7,7a-tetrahydro-1H-indene-2,4,7-tricarboxylate

> <JCHEM_LOGP>
15.786373359

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.157495174768151

> <JCHEM_PKA_STRONGEST_BASIC>
-6.610774043085039

> <JCHEM_POLAR_SURFACE_AREA>
95.97000000000001

> <JCHEM_REFRACTIVITY>
235.7082

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
7-butyl 2,4-dimethyl (3aR,4S,7R,7aS)-3,5-dihexadecyl-1-oxo-3a,4,7,7a-tetrahydroindene-2,4,7-tricarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0     -15.262 -13.669   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.756 -13.349   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.280 -11.885   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.774 -11.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.298 -10.100   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.792  -9.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.316  -8.315   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.809  -7.995   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.334  -6.530   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.827  -6.210   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.351  -4.745   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.845  -4.425   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.369  -2.961   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.863  -2.640   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.387  -1.176   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.119  -0.856   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.595   0.609   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.435   1.754   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.041   3.218   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.990   4.363   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.496   4.042   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.514   5.827   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.544   6.972   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.068   8.436   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.099   9.581   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.623  11.045   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.547   3.538   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.317   4.872   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.691   6.279   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.823   4.552   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.968   5.582   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.433   5.106   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.648   7.089   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.792   8.119   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.984   3.020   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.318   2.250   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.652   3.020   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.986   2.250   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.319   3.020   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.653   2.250   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.987   3.020   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.320   2.250   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.654   3.020   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      15.988   2.250   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      17.321   3.020   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      18.655   2.250   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      19.989   3.020   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      21.322   2.250   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      22.656   3.020   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      23.990   2.250   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      25.323   3.020   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.578   2.394   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.102   0.929   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.132  -0.215   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       2.656  -1.680   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       4.639   0.105   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       5.669  -1.039   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   53                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   27                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   19   28   52                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   35                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33                                                            
CONECT   35   30   36   52                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50                                                            
CONECT   52   35   27   53                                                  
CONECT   53   52   17   54                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₀H₈₆O₇

Average Mass

799.2310 Da

Monoisotopic Mass

798.63736 Da

IUPAC Name

7-butyl 2,4-dimethyl (3aR,4S,7R,7aS)-3,5-dihexadecyl-1-oxo-3a,4,7,7a-tetrahydro-1H-indene-2,4,7-tricarboxylate

Traditional Name

7-butyl 2,4-dimethyl (3aR,4S,7R,7aS)-3,5-dihexadecyl-1-oxo-3a,4,7,7a-tetrahydroindene-2,4,7-tricarboxylate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCC1=C(C(=O)OC)C(=O)[C@H]2[C@@H]1[C@H](C(=O)OC)C(CCCCCCCCCCCCCCCC)=C[C@H]2C(=O)OCCCC

InChI Identifier

InChI=1S/C50H86O7/c1-6-9-12-14-16-18-20-22-24-26-28-30-32-34-36-40-39-42(48(52)57-38-11-8-3)45-44(43(40)49(53)55-4)41(46(47(45)51)50(54)56-5)37-35-33-31-29-27-25-23-21-19-17-15-13-10-7-2/h39,42-45H,6-38H2,1-5H3/t42-,43-,44+,45-/m1/s1

InChI Key

RGLXAJSVJNBSFG-BLQHMJGJSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Bicyclic monoterpenoid
Tricarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	15.79	ChemAxon
pKa (Strongest Acidic)	15.16	ChemAxon
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	95.97 Å²	ChemAxon
Rotatable Bond Count	39	ChemAxon
Refractivity	235.71 m³·mol⁻¹	ChemAxon
Polarizability	104.63 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

8548590

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10373146

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7-butyl 2,4-dimethyl (3ar,4s,7r,7as)-3,5-dihexadecyl-1-oxo-3a,4,7,7a-tetrahydroindene-2,4,7-tricarboxylate (NP0235597)

MOL for NP0235597 (7-butyl 2,4-dimethyl (3ar,4s,7r,7as)-3,5-dihexadecyl-1-oxo-3a,4,7,7a-tetrahydroindene-2,4,7-tricarboxylate)

3D MOL for NP0235597 (7-butyl 2,4-dimethyl (3ar,4s,7r,7as)-3,5-dihexadecyl-1-oxo-3a,4,7,7a-tetrahydroindene-2,4,7-tricarboxylate)

3D SDF for NP0235597 (7-butyl 2,4-dimethyl (3ar,4s,7r,7as)-3,5-dihexadecyl-1-oxo-3a,4,7,7a-tetrahydroindene-2,4,7-tricarboxylate)

3D-SDF for NP0235597 (7-butyl 2,4-dimethyl (3ar,4s,7r,7as)-3,5-dihexadecyl-1-oxo-3a,4,7,7a-tetrahydroindene-2,4,7-tricarboxylate)

PDB for NP0235597 (7-butyl 2,4-dimethyl (3ar,4s,7r,7as)-3,5-dihexadecyl-1-oxo-3a,4,7,7a-tetrahydroindene-2,4,7-tricarboxylate)

3D PDB for NP0235597 (7-butyl 2,4-dimethyl (3ar,4s,7r,7as)-3,5-dihexadecyl-1-oxo-3a,4,7,7a-tetrahydroindene-2,4,7-tricarboxylate)

SMILES for NP0235597 (7-butyl 2,4-dimethyl (3ar,4s,7r,7as)-3,5-dihexadecyl-1-oxo-3a,4,7,7a-tetrahydroindene-2,4,7-tricarboxylate)

INCHI for NP0235597 (7-butyl 2,4-dimethyl (3ar,4s,7r,7as)-3,5-dihexadecyl-1-oxo-3a,4,7,7a-tetrahydroindene-2,4,7-tricarboxylate)

Structure for NP0235597 (7-butyl 2,4-dimethyl (3ar,4s,7r,7as)-3,5-dihexadecyl-1-oxo-3a,4,7,7a-tetrahydroindene-2,4,7-tricarboxylate)

3D Structure for NP0235597 (7-butyl 2,4-dimethyl (3ar,4s,7r,7as)-3,5-dihexadecyl-1-oxo-3a,4,7,7a-tetrahydroindene-2,4,7-tricarboxylate)