NP-MRD: Showing NP-Card for abibalsamin A (NP0041447)

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Record Information

Version

2.0

Created at

2021-06-20 23:21:37 UTC

Updated at

2021-06-30 00:15:58 UTC

NP-MRD ID

NP0041447

Secondary Accession Numbers

None

Natural Product Identification

Common Name

abibalsamin A

Provided By

JEOL Database JEOL Logo

Description

Abibalsamin A belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. abibalsamin A is found in Abies balsamea Oleoresin. abibalsamin A was first documented in 2012 (Lavoie, S., et al.). Based on a literature review very few articles have been published on Abibalsamin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101213D          

103106  0  0  0  0            999 V2000
   -2.2438    2.3368   -0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2350    3.1461   -0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4649    4.1391    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325    3.2250   -1.0655 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0235    3.0038   -2.6066 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2106    1.5835   -3.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5924    0.5738   -2.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9292    0.8358   -0.8221 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9718   -0.2404   -0.5321 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4239   -1.4480   -1.2936 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9042   -0.8854   -2.6524 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0546   -1.0178   -3.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0830   -0.1838   -3.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837   -2.2624   -4.5010 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6525   -2.9385   -3.9172 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.6545   -3.7265    2.9217 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.0077   -5.0884    1.2349 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6799    2.7275   -1.0565 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1054    4.1823   -0.8411 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5107    4.3881   -1.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240    4.3525   -0.6557 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5722    4.6012   -2.6602 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

103106  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306212101213D          

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  2  1  2  3  0  0  0
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 39  8  1  0  0  0  0
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 38 95  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041447

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@@]2([H])C(=C([H])C([H])([H])[C@@]1([H])C(=C([H])[H])C([H])([H])[H])[C@@]1(C(=C([H])[H])C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)[C@@]1([H])C([H])([H])C(=C([H])C([H])([H])[C@@]1(C(=O)O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H58O5/c1-25(2)11-10-12-29-16-19-38(8,36(44)45)33(24-29)34(41)23-28(6)39(9)21-15-27(5)40(39)22-17-31-32(40)14-13-30(26(3)4)37(31,7)20-18-35(42)43/h11,14,16,28,30-31,33H,3,5,10,12-13,15,17-24H2,1-2,4,6-9H3,(H,42,43)(H,44,45)/t28-,30+,31-,33-,37+,38+,39+,40+/m1/s1

> <INCHI_KEY>
YUKVPJYMFYPFEB-YKYSJNPSSA-N

> <FORMULA>
C40H58O5

> <MOLECULAR_WEIGHT>
618.899

> <EXACT_MASS>
618.428424968

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
71.63176077435664

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,6S)-6-[(3R)-3-[(1R,2S,3'aS,4'S,5'S)-4'-(2-carboxyethyl)-2,4'-dimethyl-5-methylidene-5'-(prop-1-en-2-yl)-2',3',3'a,4',5',6'-hexahydrospiro[cyclopentane-1,1'-indene]-2-yl]butanoyl]-1-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-ene-1-carboxylic acid

> <ALOGPS_LOGP>
6.88

> <JCHEM_LOGP>
8.801508543999997

> <ALOGPS_LOGS>
-5.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.959058566877768

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.24678187298574

> <JCHEM_PKA_STRONGEST_BASIC>
-7.442332676914701

> <JCHEM_POLAR_SURFACE_AREA>
91.67

> <JCHEM_REFRACTIVITY>
183.60350000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.35e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,6S)-6-[(3R)-3-[(1R,2S,3'aS,4'S,5'S)-4'-(2-carboxyethyl)-2,4'-dimethyl-5-methylidene-5'-(prop-1-en-2-yl)-3',3'a,5',6'-tetrahydro-2'H-spiro[cyclopentane-1,1'-indene]-2-yl]butanoyl]-1-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-ene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

103106  0  0  0  0  0  0  0  0999 V2000
   -2.2438    2.3368   -0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2350    3.1461   -0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4649    4.1391    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325    3.2250   -1.0655 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0235    3.0038   -2.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2106    1.5835   -3.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5924    0.5738   -2.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9292    0.8358   -0.8221 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9718   -0.2404   -0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4239   -1.4480   -1.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9042   -0.8854   -2.6524 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0546   -1.0178   -3.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0830   -0.1838   -3.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 84  1  0
 30 85  1  0
 31 86  1  0
 31 87  1  0
 31 88  1  0
 19 70  1  0
 19 71  1  0
 19 72  1  0
 17 66  1  0
 17 67  1  0
 17 68  1  0
 35 92  1  0
 35 93  1  0
 35 94  1  0
 40 96  1  0
 40 97  1  0
 40 98  1  0
 38 95  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      -2.244   2.337  -0.721  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.235   3.146  -0.352  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.465   4.139   0.764  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.133   3.225  -1.065  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.024   3.004  -2.607  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.211   1.583  -3.080  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.592   0.574  -2.279  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.929   0.836  -0.822  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.972  -0.240  -0.532  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.424  -1.448  -1.294  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.904  -0.885  -2.652  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.055  -1.018  -3.673  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.083  -0.184  -3.891  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.884  -2.262  -4.501  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.653  -2.938  -3.917  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.226  -1.798  -3.325  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.929  -1.081  -4.512  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.318  -2.436  -2.368  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.256  -3.417  -3.106  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.173  -1.395  -1.624  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.092  -1.998  -0.565  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.288  -2.152  -0.822  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.482  -2.429   0.775  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.905  -1.214   1.521  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.486  -1.502   2.944  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.654  -0.442   3.637  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.357   0.914   3.820  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.571   0.831   4.708  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.839   1.186   4.424  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.928   1.011   5.451  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.317   1.765   3.121  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.812  -2.655   3.555  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.655  -3.727   2.922  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.451  -3.244   1.684  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.672  -2.420   2.158  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.965  -4.501   0.993  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.008  -5.088   1.235  0.00  0.00           O+0
HETATM   38  O   UNK     0      -3.105  -5.026   0.098  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.284   2.317  -0.468  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.379   2.431   1.070  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.680   2.728  -1.056  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.105   4.182  -0.841  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.511   4.388  -1.333  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.524   4.353  -0.656  0.00  0.00           O+0
HETATM   45  O   UNK     0       4.572   4.601  -2.660  0.00  0.00           O+0
HETATM   46  H   UNK     0      -3.203   2.351  -0.211  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.159   1.646  -1.551  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.266   5.157   0.413  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.499   4.119   1.125  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.822   3.935   1.622  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.430   4.275  -0.950  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.935   3.383  -2.982  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.793   3.611  -3.101  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.065   1.422  -4.144  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.037   0.573  -0.244  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.058  -0.452   0.538  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.968   0.013  -0.907  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.621  -1.878  -0.689  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.193  -2.221  -1.403  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.821  -0.392  -4.660  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.221   0.723  -3.318  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.716  -2.001  -5.552  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.754  -2.923  -4.438  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.956  -3.641  -3.131  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.141  -3.521  -4.691  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.627  -0.314  -4.167  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.497  -1.786  -5.127  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.219  -0.598  -5.191  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.798  -3.053  -1.627  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.925  -2.899  -3.799  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.888  -3.962  -2.397  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.701  -4.176  -3.662  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.553  -0.651  -1.133  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.810  -0.844  -2.325  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.639  -3.085   0.516  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.622  -0.386   1.504  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.017  -0.869   0.984  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.261  -0.285   3.050  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.318  -0.803   4.618  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.585   1.343   2.841  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.648   1.606   4.292  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.362   0.426   5.699  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.553   0.585   6.388  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.704   0.339   5.069  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.388   1.977   5.686  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.066   1.106   2.669  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.523   1.906   2.387  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.778   2.744   3.292  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.472  -2.850   4.571  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.345  -4.123   3.678  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.991  -4.559   2.655  0.00  0.00           H+0
HETATM   92  H   UNK     0      -5.345  -2.163   1.335  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.274  -2.992   2.875  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.386  -1.490   2.657  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.594  -5.804  -0.247  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.259   1.903   1.454  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.508   1.990   1.563  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.456   3.473   1.395  0.00  0.00           H+0
HETATM   99  H   UNK     0       3.458   2.091  -0.617  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.714   2.526  -2.131  0.00  0.00           H+0
HETATM  101  H   UNK     0       3.087   4.461   0.217  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.456   4.887  -1.369  0.00  0.00           H+0
HETATM  103  H   UNK     0       5.530   4.703  -2.842  0.00  0.00           H+0
CONECT    1    2   46   47                                                  
CONECT    2    4    3    1                                                  
CONECT    3    2   48   49   50                                             
CONECT    4   39    2    5   51                                             
CONECT    5    4    6   52   53                                             
CONECT    6    5    7   54                                                  
CONECT    7   11    6    8                                                  
CONECT    8    9   39    7   55                                             
CONECT    9   10    8   56   57                                             
CONECT   10   11    9   58   59                                             
CONECT   11   16   12    7   10                                             
CONECT   12   13   11   14                                                  
CONECT   13   12   60   61                                                  
CONECT   14   12   15   62   63                                             
CONECT   15   14   16   64   65                                             
CONECT   16   11   18   17   15                                             
CONECT   17   16   66   67   68                                             
CONECT   18   16   20   19   69                                             
CONECT   19   18   70   71   72                                             
CONECT   20   18   21   73   74                                             
CONECT   21   22   20   23                                                  
CONECT   22   21                                                            
CONECT   23   21   34   24   75                                             
CONECT   24   25   23   76   77                                             
CONECT   25   32   24   26                                                  
CONECT   26   25   27   78   79                                             
CONECT   27   26   28   80   81                                             
CONECT   28   27   29   82                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   83   84   85                                             
CONECT   31   29   86   87   88                                             
CONECT   32   25   33   89                                                  
CONECT   33   34   32   90   91                                             
CONECT   34   23   36   35   33                                             
CONECT   35   34   92   93   94                                             
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   95                                                       
CONECT   39    4   41    8   40                                             
CONECT   40   39   96   97   98                                             
CONECT   41   39   42   99  100                                             
CONECT   42   41   43  101  102                                             
CONECT   43   42   45   44                                                  
CONECT   44   43                                                            
CONECT   45   43  103                                                       
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    3                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    4                                                            
CONECT   52    5                                                            
CONECT   53    5                                                            
CONECT   54    6                                                            
CONECT   55    8                                                            
CONECT   56    9                                                            
CONECT   57    9                                                            
CONECT   58   10                                                            
CONECT   59   10                                                            
CONECT   60   13                                                            
CONECT   61   13                                                            
CONECT   62   14                                                            
CONECT   63   14                                                            
CONECT   64   15                                                            
CONECT   65   15                                                            
CONECT   66   17                                                            
CONECT   67   17                                                            
CONECT   68   17                                                            
CONECT   69   18                                                            
CONECT   70   19                                                            
CONECT   71   19                                                            
CONECT   72   19                                                            
CONECT   73   20                                                            
CONECT   74   20                                                            
CONECT   75   23                                                            
CONECT   76   24                                                            
CONECT   77   24                                                            
CONECT   78   26                                                            
CONECT   79   26                                                            
CONECT   80   27                                                            
CONECT   81   27                                                            
CONECT   82   28                                                            
CONECT   83   30                                                            
CONECT   84   30                                                            
CONECT   85   30                                                            
CONECT   86   31                                                            
CONECT   87   31                                                            
CONECT   88   31                                                            
CONECT   89   32                                                            
CONECT   90   33                                                            
CONECT   91   33                                                            
CONECT   92   35                                                            
CONECT   93   35                                                            
CONECT   94   35                                                            
CONECT   95   38                                                            
CONECT   96   40                                                            
CONECT   97   40                                                            
CONECT   98   40                                                            
CONECT   99   41                                                            
CONECT  100   41                                                            
CONECT  101   42                                                            
CONECT  102   42                                                            
CONECT  103   45                                                            
MASTER        0    0    0    0    0    0    0    0  103    0  212    0
END

RDKit          3D

103106  0  0  0  0  0  0  0  0999 V2000
   -2.2438    2.3368   -0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2350    3.1461   -0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4649    4.1391    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325    3.2250   -1.0655 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0235    3.0038   -2.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2106    1.5835   -3.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5924    0.5738   -2.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9292    0.8358   -0.8221 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9718   -0.2404   -0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4239   -1.4480   -1.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9042   -0.8854   -2.6524 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0546   -1.0178   -3.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0830   -0.1838   -3.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837   -2.2624   -4.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6525   -2.9385   -3.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4819   -2.4289    0.7750 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.8392    1.1864    4.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9283    1.0108    5.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3170    1.7649    3.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8116   -2.6548    3.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6545   -3.7265    2.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4512   -3.2435    1.6840 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6723   -2.4198    2.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9651   -4.5006    0.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0077   -5.0884    1.2349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1050   -5.0258    0.0979 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2840    2.3173   -0.4677 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3794    2.4312    1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6799    2.7275   -1.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1054    4.1823   -0.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5107    4.3881   -1.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240    4.3525   -0.6557 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5722    4.6012   -2.6602 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1589    1.6460   -1.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2661    5.1571    0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992    4.1191    1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216    3.9349    1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4298    4.2753   -0.9499 H   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

C₄₀H₅₈O₅

Average Mass

618.8990 Da

Monoisotopic Mass

618.42842 Da

IUPAC Name

(1S,6S)-6-[(3R)-3-[(1R,2S,3'aS,4'S,5'S)-4'-(2-carboxyethyl)-2,4'-dimethyl-5-methylidene-5'-(prop-1-en-2-yl)-2',3',3'a,4',5',6'-hexahydrospiro[cyclopentane-1,1'-indene]-2-yl]butanoyl]-1-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-ene-1-carboxylic acid

Traditional Name

(1S,6S)-6-[(3R)-3-[(1R,2S,3'aS,4'S,5'S)-4'-(2-carboxyethyl)-2,4'-dimethyl-5-methylidene-5'-(prop-1-en-2-yl)-3',3'a,5',6'-tetrahydro-2'H-spiro[cyclopentane-1,1'-indene]-2-yl]butanoyl]-1-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-ene-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@@]2([H])C(=C([H])C([H])([H])[C@@]1([H])C(=C([H])[H])C([H])([H])[H])[C@@]1(C(=C([H])[H])C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)[C@@]1([H])C([H])([H])C(=C([H])C([H])([H])[C@@]1(C(=O)O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H]

InChI Identifier

InChI=1S/C40H58O5/c1-25(2)11-10-12-29-16-19-38(8,36(44)45)33(24-29)34(41)23-28(6)39(9)21-15-27(5)40(39)22-17-31-32(40)14-13-30(26(3)4)37(31,7)20-18-35(42)43/h11,14,16,28,30-31,33H,3,5,10,12-13,15,17-24H2,1-2,4,6-9H3,(H,42,43)(H,44,45)/t28-,30+,31-,33-,37+,38+,39+,40+/m1/s1

InChI Key

YUKVPJYMFYPFEB-YKYSJNPSSA-N

Experimental Spectra

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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Abies balsamea Oleoresin	JEOL database	Lavoie, S., et al, Org. Lett. 14, 1504 (2012)

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

Cyclofarsesane sesquiterpenoid
Sesquiterpenoid
Gamma-keto acid
Keto acid
Dicarboxylic acid or derivatives
Ketone
Carboxylic acid
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	6.88	ALOGPS
logP	8.8	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	4.25	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.67 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	183.6 m³·mol⁻¹	ChemAxon
Polarizability	71.63 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

58910253

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57342269

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lavoie, S., et al. (2012). Lavoie, S., et al, Org. Lett. 14, 1504 (2012). Org. Lett..

Showing NP-Card for abibalsamin A (NP0041447)

MOL for NP0041447 (abibalsamin A)

3D MOL for NP0041447 (abibalsamin A)

3D SDF for NP0041447 (abibalsamin A)

3D-SDF for NP0041447 (abibalsamin A)

PDB for NP0041447 (abibalsamin A)

3D PDB for NP0041447 (abibalsamin A)

SMILES for NP0041447 (abibalsamin A)

INCHI for NP0041447 (abibalsamin A)

Structure for NP0041447 (abibalsamin A)

3D Structure for NP0041447 (abibalsamin A)