NP-MRD: Showing NP-Card for Camaryolic acid (NP0026153)

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Record Information

Version

2.0

Created at

2021-06-19 18:05:15 UTC

Updated at

2021-06-29 23:51:31 UTC

NP-MRD ID

NP0026153

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Camaryolic acid

Provided By

JEOL Database JEOL Logo

Description

Camaryolic acid is found in Lantana camara. Camaryolic acid was first documented in 2003 (Begum, S., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120053D          

 96101  0  0  0  0            999 V2000
   -0.3606   -7.2084   -4.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5316   -7.0896   -3.7791 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047   -5.8287   -3.1021 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1134   -4.7228   -3.9780 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0818   -3.3882   -3.2368 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4591   -3.5543   -1.8135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9219   -4.2103   -2.0501 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8403   -5.4349   -2.7939 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471   -2.1456   -1.1027 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5999   -1.1694   -1.6755 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6746    0.1401   -0.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0516    0.4467    0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2730    1.8532    0.8055 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8788    2.8648    0.4564 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0546    3.0075   -1.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6529    4.2497    1.1204 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8160    5.2226    0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4416    4.0955    2.6346 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7408    3.1798    2.9509 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9311    3.8014    2.4034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5672    4.7048    3.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2253    5.0530    4.3075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7605    5.1721    2.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5046    6.2598    2.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2315    7.2524    3.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7269    6.5725    1.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5809    1.7689    2.3278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9354    1.0847    2.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8392    0.9317    1.7521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1185    0.6775    3.8325 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5492    0.9735    3.0251 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6506   -0.4639    2.5014 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8137   -0.5958    0.9559 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3027   -0.2744    0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4105   -2.1074    0.4702 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0147   -2.4649    0.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3883   -3.1735    1.0291 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1584   -4.5682    0.4521 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3750   -4.5741   -1.0665 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2823   -5.9909   -1.7456 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7152   -6.5307   -1.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562   -7.0479   -0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970   -7.0453   -4.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2829   -8.2291   -5.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0910   -6.5268   -5.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1291   -4.9744   -4.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1005   -2.9852   -3.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3740   -0.9581   -2.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6026   -1.6083   -1.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.8844   -1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1727    2.2723    0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8872    3.6707   -1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2890    2.0488   -1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1480    3.4083   -1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2449    4.7062    0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8898    5.5155   -0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7709    4.7805    1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6737    6.1448    1.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2551    5.0878    3.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542    3.7180    3.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480    3.0832    4.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0351    4.5318    1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3523    8.2737    3.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9385    7.1078    4.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2174    7.1956    4.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6143    6.6107    2.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9101    5.8213    1.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6133    7.5417    1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0247    0.3023    3.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5166    1.4706    2.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789    0.9340    4.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400   -0.9872    2.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905   -0.9582    3.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6277    0.6673    1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901   -1.0149    1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4959   -0.1945   -0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4468   -3.3272    0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9961   -2.7305    2.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7296   -1.6460    0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3133   -3.2250    2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258   -2.9131    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1596   -4.9251    0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762   -5.2498    0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4059   -4.2127   -1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062   -7.5139   -2.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3131   -5.8598   -2.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2431   -6.6392   -1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4589   -6.7376   -0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4743   -8.0073   -1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005   -7.2478    0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  6  0  0  0
 16 17  1  0  0  0  0
 32 31  1  0  0  0  0
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 31 27  1  0  0  0  0
 35 36  1  6  0  0  0
  9 35  1  0  0  0  0
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 19 18  1  0  0  0  0
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M  END

     RDKit          3D

 96101  0  0  0  0  0  0  0  0999 V2000
   -0.3606   -7.2084   -4.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5316   -7.0896   -3.7791 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047   -5.8287   -3.1021 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192120053D          

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 34 82  1  0  0  0  0
 15 58  1  0  0  0  0
 15 59  1  0  0  0  0
 15 60  1  0  0  0  0
  4 46  1  0  0  0  0
  4 47  1  0  0  0  0
 30 75  1  0  0  0  0
 23 68  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 26 74  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026153

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]12C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@@]4([H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]5(OC([H])([H])[H])OC([H])([H])[C@@]43C([H])([H])C5([H])[H])[C@]1([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]2([H])OC(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H54O6/c1-21(2)18-28(37)42-27-19-22(3)23(4)29-24-10-11-26-33(8,32(24,7)14-16-35(27,29)30(38)39)13-12-25-31(5,6)36(40-9)17-15-34(25,26)20-41-36/h10,18,22-23,25-27,29H,11-17,19-20H2,1-9H3,(H,38,39)/t22-,23+,25+,26+,27-,29+,32-,33-,34-,35-,36+/m1/s1

> <INCHI_KEY>
DBBHWBNNASFWLZ-RGQYIYSQSA-N

> <FORMULA>
C36H54O6

> <MOLECULAR_WEIGHT>
582.822

> <EXACT_MASS>
582.392039459

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
67.96053470528082

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,6S,7S,8R,10R,11S,14S,15R,18R,20S)-20-methoxy-7,8,14,15,19,19-hexamethyl-10-[(3-methylbut-2-enoyl)oxy]-21-oxahexacyclo[18.2.2.0^{1,18}.0^{2,15}.0^{5,14}.0^{6,11}]tetracos-4-ene-11-carboxylic acid

> <ALOGPS_LOGP>
6.01

> <JCHEM_LOGP>
7.517415771333331

> <ALOGPS_LOGS>
-6.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.462207162085544

> <JCHEM_PKA_STRONGEST_BASIC>
-4.028308078147076

> <JCHEM_POLAR_SURFACE_AREA>
82.06

> <JCHEM_REFRACTIVITY>
163.56170000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.06e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,6S,7S,8R,10R,11S,14S,15R,18R,20S)-20-methoxy-7,8,14,15,19,19-hexamethyl-10-[(3-methylbut-2-enoyl)oxy]-21-oxahexacyclo[18.2.2.0^{1,18}.0^{2,15}.0^{5,14}.0^{6,11}]tetracos-4-ene-11-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 96101  0  0  0  0  0  0  0  0999 V2000
   -0.3606   -7.2084   -4.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1134   -4.7228   -3.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0818   -3.3882   -3.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4591   -3.5543   -1.8135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9219   -4.2103   -2.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403   -5.4349   -2.7939 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471   -2.1456   -1.1027 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5999   -1.1694   -1.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6746    0.1401   -0.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2730    1.8532    0.8055 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8788    2.8648    0.4564 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0546    3.0075   -1.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6529    4.2497    1.1204 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.4416    4.0955    2.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2253    5.0530    4.3075 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1480    3.4083   -1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3789    0.9340    4.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400   -0.9872    2.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905   -0.9582    3.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6  5  1  6
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  4  3  1  0
  7  8  1  0
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  6  9  1  0
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  1 44  1  0
  1 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      -0.361  -7.208  -4.876  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.532  -7.090  -3.779  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.505  -5.829  -3.102  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.113  -4.723  -3.978  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.082  -3.388  -3.237  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.459  -3.554  -1.813  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.922  -4.210  -2.050  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.840  -5.435  -2.794  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.447  -2.146  -1.103  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.600  -1.169  -1.676  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.675   0.140  -0.950  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.052   0.447   0.208  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.273   1.853   0.806  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.879   2.865   0.456  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.055   3.007  -1.065  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.653   4.250   1.120  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.816   5.223   0.886  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.442   4.096   2.635  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.741   3.180   2.951  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.931   3.801   2.403  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.567   4.705   3.192  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.225   5.053   4.308  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.761   5.172   2.447  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.505   6.260   2.728  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.231   7.252   3.825  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.727   6.572   1.904  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.581   1.769   2.328  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.935   1.085   2.558  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.839   0.932   1.752  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.119   0.678   3.833  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.549   0.974   3.025  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.651  -0.464   2.501  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.814  -0.596   0.956  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.303  -0.274   0.633  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.411  -2.107   0.470  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.015  -2.465   0.999  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.388  -3.174   1.029  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.158  -4.568   0.452  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.375  -4.574  -1.067  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.282  -5.991  -1.746  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.715  -6.531  -1.971  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.556  -7.048  -0.872  0.00  0.00           C+0
HETATM   43  H   UNK     0      -1.397  -7.045  -4.567  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.283  -8.229  -5.261  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.091  -6.527  -5.686  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.535  -4.603  -4.902  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.129  -4.974  -4.301  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.100  -2.985  -3.173  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.506  -2.670  -3.832  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.587  -3.555  -2.621  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.433  -4.459  -1.121  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.424  -1.724  -1.374  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.374  -0.958  -2.726  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.603  -1.608  -1.647  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.310   0.884  -1.429  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.173   2.272   0.328  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.826   2.487   0.848  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.887   3.671  -1.316  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.289   2.049  -1.537  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.148   3.408  -1.531  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.245   4.706   0.683  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.890   5.516  -0.165  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.771   4.781   1.189  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.674   6.145   1.460  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.255   5.088   3.064  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.354   3.718   3.110  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.848   3.083   4.040  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.035   4.532   1.612  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.352   8.274   3.446  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.939   7.108   4.648  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.217   7.196   4.224  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.614   6.611   2.545  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.910   5.821   1.129  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.613   7.542   1.408  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.025   0.302   3.830  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.517   1.471   2.902  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.379   0.934   4.109  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.240  -0.987   2.854  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.490  -0.958   3.007  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.628   0.667   1.078  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.990  -1.015   1.048  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.496  -0.195  -0.441  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.447  -3.327   0.498  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.996  -2.731   2.062  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.730  -1.646   0.882  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.313  -3.225   2.122  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.426  -2.913   0.804  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.160  -4.925   0.720  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.876  -5.250   0.925  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.406  -4.213  -1.207  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.706  -7.514  -2.453  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.313  -5.860  -2.595  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.243  -6.639  -1.016  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.459  -6.738  -0.606  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.474  -8.007  -1.395  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.101  -7.248   0.058  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    3    1                                                       
CONECT    3    8    4    2   40                                             
CONECT    4    5    3   46   47                                             
CONECT    5    6    4   48   49                                             
CONECT    6    5    7   39    9                                             
CONECT    7    6    8   50   51                                             
CONECT    8    3    7                                                       
CONECT    9   35   10   52    6                                             
CONECT   10    9   11   53   54                                             
CONECT   11   12   10   55                                                  
CONECT   12   33   11   13                                                  
CONECT   13   56   27   14   12                                             
CONECT   14   16   15   13   57                                             
CONECT   15   14   58   59   60                                             
CONECT   16   17   18   14   61                                             
CONECT   17   16   62   63   64                                             
CONECT   18   19   16   65   66                                             
CONECT   19   18   27   20   67                                             
CONECT   20   19   21                                                       
CONECT   21   20   23   22                                                  
CONECT   22   21                                                            
CONECT   23   21   24   68                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   69   70   71                                             
CONECT   26   24   72   73   74                                             
CONECT   27   28   31   13   19                                             
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   75                                                       
CONECT   31   32   27   76   77                                             
CONECT   32   31   33   78   79                                             
CONECT   33   34   12   35   32                                             
CONECT   34   33   80   81   82                                             
CONECT   35   36    9   33   37                                             
CONECT   36   35   83   84   85                                             
CONECT   37   38   35   86   87                                             
CONECT   38   39   37   88   89                                             
CONECT   39    6   90   38   40                                             
CONECT   40   41   42    3   39                                             
CONECT   41   40   91   92   93                                             
CONECT   42   40   94   95   96                                             
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    4                                                            
CONECT   47    4                                                            
CONECT   48    5                                                            
CONECT   49    5                                                            
CONECT   50    7                                                            
CONECT   51    7                                                            
CONECT   52    9                                                            
CONECT   53   10                                                            
CONECT   54   10                                                            
CONECT   55   11                                                            
CONECT   56   13                                                            
CONECT   57   14                                                            
CONECT   58   15                                                            
CONECT   59   15                                                            
CONECT   60   15                                                            
CONECT   61   16                                                            
CONECT   62   17                                                            
CONECT   63   17                                                            
CONECT   64   17                                                            
CONECT   65   18                                                            
CONECT   66   18                                                            
CONECT   67   19                                                            
CONECT   68   23                                                            
CONECT   69   25                                                            
CONECT   70   25                                                            
CONECT   71   25                                                            
CONECT   72   26                                                            
CONECT   73   26                                                            
CONECT   74   26                                                            
CONECT   75   30                                                            
CONECT   76   31                                                            
CONECT   77   31                                                            
CONECT   78   32                                                            
CONECT   79   32                                                            
CONECT   80   34                                                            
CONECT   81   34                                                            
CONECT   82   34                                                            
CONECT   83   36                                                            
CONECT   84   36                                                            
CONECT   85   36                                                            
CONECT   86   37                                                            
CONECT   87   37                                                            
CONECT   88   38                                                            
CONECT   89   38                                                            
CONECT   90   39                                                            
CONECT   91   41                                                            
CONECT   92   41                                                            
CONECT   93   41                                                            
CONECT   94   42                                                            
CONECT   95   42                                                            
CONECT   96   42                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  202    0
END

RDKit          3D

96101  0  0  0  0  0  0  0  0999 V2000
   -0.3606   -7.2084   -4.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5316   -7.0896   -3.7791 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047   -5.8287   -3.1021 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1134   -4.7228   -3.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0818   -3.3882   -3.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4591   -3.5543   -1.8135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9219   -4.2103   -2.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403   -5.4349   -2.7939 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471   -2.1456   -1.1027 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5999   -1.1694   -1.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6746    0.1401   -0.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0516    0.4467    0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2730    1.8532    0.8055 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8788    2.8648    0.4564 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0546    3.0075   -1.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6529    4.2497    1.1204 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8160    5.2226    0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4416    4.0955    2.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7408    3.1798    2.9509 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9311    3.8014    2.4034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5672    4.7048    3.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2253    5.0530    4.3075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7605    5.1721    2.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5046    6.2598    2.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2315    7.2524    3.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7269    6.5725    1.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5809    1.7689    2.3278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9354    1.0847    2.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8392    0.9317    1.7521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1185    0.6775    3.8325 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5492    0.9735    3.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6506   -0.4639    2.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8137   -0.5958    0.9559 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3027   -0.2744    0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4105   -2.1074    0.4702 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0147   -2.4649    0.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3883   -3.1735    1.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584   -4.5682    0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3750   -4.5741   -1.0665 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2823   -5.9909   -1.7456 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7152   -6.5307   -1.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562   -7.0479   -0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970   -7.0453   -4.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2829   -8.2291   -5.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0910   -6.5268   -5.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5351   -4.6028   -4.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1291   -4.9744   -4.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1005   -2.9852   -3.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5064   -2.6699   -3.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5868   -3.5552   -2.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4330   -4.4592   -1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4239   -1.7237   -1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3740   -0.9581   -2.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6026   -1.6083   -1.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.8844   -1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1727    2.2723    0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8257    2.4874    0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872    3.6707   -1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2890    2.0488   -1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1480    3.4083   -1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2449    4.7062    0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8898    5.5155   -0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7709    4.7805    1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6737    6.1448    1.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2551    5.0878    3.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542    3.7180    3.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480    3.0832    4.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0351    4.5318    1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3523    8.2737    3.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9385    7.1078    4.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2174    7.1956    4.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6143    6.6107    2.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9101    5.8213    1.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6133    7.5417    1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0247    0.3023    3.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5166    1.4706    2.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789    0.9340    4.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400   -0.9872    2.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905   -0.9582    3.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6277    0.6673    1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901   -1.0149    1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4959   -0.1945   -0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4468   -3.3272    0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9961   -2.7305    2.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7296   -1.6460    0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3133   -3.2250    2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258   -2.9131    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1596   -4.9251    0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762   -5.2498    0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4059   -4.2127   -1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062   -7.5139   -2.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3131   -5.8598   -2.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2431   -6.6392   -1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4589   -6.7376   -0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4743   -8.0073   -1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005   -7.2478    0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  6
 16 17  1  0
 32 31  1  0
 27 28  1  6
 31 27  1  0
 35 36  1  6
  9 35  1  0
  6  7  1  0
 19 18  1  0
 40 41  1  6
 18 16  1  0
 40 42  1  0
 16 14  1  0
 33 34  1  1
 12 33  1  0
  9 10  1  0
  3  8  1  0
 35 33  1  0
 14 15  1  0
 12 11  2  0
 13 56  1  6
 11 10  1  0
  9 52  1  6
  6 39  1  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₄O₆

Average Mass

582.8220 Da

Monoisotopic Mass

582.39204 Da

IUPAC Name

(1S,2S,6S,7S,8R,10R,11S,14S,15R,18R,20S)-20-methoxy-7,8,14,15,19,19-hexamethyl-10-[(3-methylbut-2-enoyl)oxy]-21-oxahexacyclo[18.2.2.0^{1,18}.0^{2,15}.0^{5,14}.0^{6,11}]tetracos-4-ene-11-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@@]12C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@@]4([H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]5(OC([H])([H])[H])OC([H])([H])[C@@]43C([H])([H])C5([H])[H])[C@]1([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]2([H])OC(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C36H54O6/c1-21(2)18-28(37)42-27-19-22(3)23(4)29-24-10-11-26-33(8,32(24,7)14-16-35(27,29)30(38)39)13-12-25-31(5,6)36(40-9)17-15-34(25,26)20-41-36/h10,18,22-23,25-27,29H,11-17,19-20H2,1-9H3,(H,38,39)/t22-,23+,25+,26+,27-,29+,32-,33-,34-,35-,36+/m1/s1

InChI Key

DBBHWBNNASFWLZ-RGQYIYSQSA-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
Lantana camara	JEOL database	Begum, S., et al, Chem. Pharm. Bull. 51, 134 (2003)

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	6.01	ALOGPS
logP	7.52	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	4.46	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.06 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	163.56 m³·mol⁻¹	ChemAxon
Polarizability	67.96 Å³	ChemAxon
Number of Rings	6	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

Not Available

References

General References

Begum, S., et al. (2003). Begum, S., et al, Chem. Pharm. Bull. 51, 134 (2003). Chem. Pharm. Bull..

Showing NP-Card for Camaryolic acid (NP0026153)

MOL for NP0026153 (Camaryolic acid)

3D MOL for NP0026153 (Camaryolic acid)

3D SDF for NP0026153 (Camaryolic acid)

3D-SDF for NP0026153 (Camaryolic acid)

PDB for NP0026153 (Camaryolic acid)

3D PDB for NP0026153 (Camaryolic acid)

SMILES for NP0026153 (Camaryolic acid)

INCHI for NP0026153 (Camaryolic acid)

Structure for NP0026153 (Camaryolic acid)

3D Structure for NP0026153 (Camaryolic acid)