NP-MRD: Showing NP-Card for sargachromanol A (NP0028128)

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Record Information

Version

2.0

Created at

2021-06-19 20:05:58 UTC

Updated at

2021-06-29 23:54:42 UTC

NP-MRD ID

NP0028128

Secondary Accession Numbers

None

Natural Product Identification

Common Name

sargachromanol A

Provided By

JEOL Database JEOL Logo

Description

sargachromanol A is found in Sargassum siliquastrum. sargachromanol A was first documented in 2005 (Jang, K. H., et al.). Based on a literature review very few articles have been published on Sargachromanol A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122053D          

 55 56  0  0  0  0            999 V2000
    1.6744    1.0265    5.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7431    0.9062    3.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0187    0.3632    3.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9614    0.0406    4.0215 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7801    1.2118    2.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5820    1.7818    3.2690 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7039    0.7338    3.2035 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8565    0.0496    1.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3939    0.9189    0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5248   -1.2503    1.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6234   -2.0908    0.4702 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2633   -2.1805   -0.2342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3089   -2.8690   -1.6242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8288   -4.3104   -1.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0775   -2.9262   -2.2900 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6005   -1.5336   -2.6054 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5159   -0.6763   -3.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8544    0.5287   -3.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1392    1.3365   -4.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458    2.4965   -4.9591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4785    0.9693   -4.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8375   -0.2288   -3.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 18  1  0  0  0  0
 11 10  1  0  0  0  0
 18 17  2  0  0  0  0
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 21 19  2  0  0  0  0
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  5  2  2  0  0  0  0
 17 16  1  0  0  0  0
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  3  4  2  0  0  0  0
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  2  1  1  0  0  0  0
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  3 29  1  0  0  0  0
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M  END

     RDKit          3D

 55 56  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306192122053D          

 55 56  0  0  0  0            999 V2000
    1.6744    1.0265    5.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7431    0.9062    3.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0187    0.3632    3.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3926   -1.7077   -0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9600   -3.0896    0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4490   -2.7091    0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1168   -1.1573   -0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189   -4.8956   -0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8705   -4.3336   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8237   -4.8175   -2.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991   -3.4648   -1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9985   -3.4779   -3.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9852   -1.0562   -1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4361   -1.6171   -3.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932    0.8392   -3.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5443    2.9403   -5.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2490    1.6047   -4.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5961   -0.6739   -2.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4410   -1.6024   -4.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9326    0.0940   -4.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0  0  0  0
 11 10  1  0  0  0  0
 18 17  2  0  0  0  0
 10  8  2  0  0  0  0
 21 19  2  0  0  0  0
  8  7  1  0  0  0  0
 24 22  2  0  0  0  0
  7  6  1  0  0  0  0
 22 21  1  0  0  0  0
  6  5  1  0  0  0  0
 24 25  1  0  0  0  0
  5  2  2  0  0  0  0
 17 16  1  0  0  0  0
  2  3  1  0  0  0  0
 16 15  1  0  0  0  0
  3  4  2  0  0  0  0
 15 13  1  0  0  0  0
  2  1  1  0  0  0  0
 13 25  1  0  0  0  0
  8  9  1  0  0  0  0
 24 17  1  0  0  0  0
 22 23  1  0  0  0  0
 13 12  1  1  0  0  0
 19 20  1  0  0  0  0
 13 14  1  0  0  0  0
 12 11  1  0  0  0  0
  3 29  1  0  0  0  0
 21 52  1  0  0  0  0
 18 50  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 10 38  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  5 30  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 20 51  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028128

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C2O[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(\C([H])=O)C([H])([H])[H])C([H])([H])C([H])([H])C2=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O3/c1-16(7-5-8-17(2)15-23)9-6-11-22(4)12-10-19-14-20(24)13-18(3)21(19)25-22/h8-9,13-15,24H,5-7,10-12H2,1-4H3/b16-9+,17-8+/t22-/m1/s1

> <INCHI_KEY>
ZOWAKKPZMKIVST-PSMGVCQDSA-N

> <FORMULA>
C22H30O3

> <MOLECULAR_WEIGHT>
342.479

> <EXACT_MASS>
342.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
39.55564675464446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,6E)-9-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6-dimethylnona-2,6-dienal

> <ALOGPS_LOGP>
5.98

> <JCHEM_LOGP>
5.637498109000001

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.14167465438488

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0906527727063855

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
104.83089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6E)-9-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydro-1-benzopyran-2-yl]-2,6-dimethylnona-2,6-dienal

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 55 56  0  0  0  0  0  0  0  0999 V2000
    1.6744    1.0265    5.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7431    0.9062    3.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0187    0.3632    3.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9614    0.0406    4.0215 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7801    1.2118    2.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5820    1.7818    3.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7039    0.7338    3.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8565    0.0496    1.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3939    0.9189    0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5248   -1.2503    1.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6234   -2.0908    0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2633   -2.1805   -0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3089   -2.8690   -1.6242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8288   -4.3104   -1.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0775   -2.9262   -2.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6005   -1.5336   -2.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5159   -0.6763   -3.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8544    0.5287   -3.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1392    1.3365   -4.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458    2.4965   -4.9591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4785    0.9693   -4.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8375   -0.2288   -3.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2838   -0.6266   -3.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8332   -1.0410   -3.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2528   -2.1938   -2.4753 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6793    1.2989    5.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    1.7876    5.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312    0.0725    5.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0711    0.2653    2.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9597    1.0526    1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6013    2.2564    4.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7787    2.5929    2.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5348   -0.0115    3.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6562    1.2175    3.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3868    1.2952    1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4857    0.3999   -0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7339    1.7752    0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1338   -1.7838    2.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3926   -1.7077   -0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9600   -3.0896    0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4490   -2.7091    0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1168   -1.1573   -0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189   -4.8956   -0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8705   -4.3336   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8237   -4.8175   -2.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991   -3.4648   -1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9985   -3.4779   -3.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9852   -1.0562   -1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4361   -1.6171   -3.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932    0.8392   -3.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5443    2.9403   -5.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2490    1.6047   -4.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5961   -0.6739   -2.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4410   -1.6024   -4.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9326    0.0940   -4.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0
 11 10  1  0
 18 17  2  0
 10  8  2  0
 21 19  2  0
  8  7  1  0
 24 22  2  0
  7  6  1  0
 22 21  1  0
  6  5  1  0
 24 25  1  0
  5  2  2  0
 17 16  1  0
  2  3  1  0
 16 15  1  0
  3  4  2  0
 15 13  1  0
  2  1  1  0
 13 25  1  0
  8  9  1  0
 24 17  1  0
 22 23  1  0
 13 12  1  1
 19 20  1  0
 13 14  1  0
 12 11  1  0
  3 29  1  0
 21 52  1  0
 18 50  1  0
 16 48  1  0
 16 49  1  0
 15 46  1  0
 15 47  1  0
 12 41  1  0
 12 42  1  0
 11 39  1  0
 11 40  1  0
 10 38  1  0
  7 33  1  0
  7 34  1  0
  6 31  1  0
  6 32  1  0
  5 30  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
 20 51  1  0
 14 43  1  0
 14 44  1  0
 14 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       1.674   1.026   5.347  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.743   0.906   3.857  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.019   0.363   3.308  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.961   0.041   4.021  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.780   1.212   2.968  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.582   1.782   3.269  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.704   0.734   3.204  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.857   0.050   1.855  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.394   0.919   0.748  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.525  -1.250   1.715  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.623  -2.091   0.470  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.263  -2.180  -0.234  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.309  -2.869  -1.624  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.829  -4.310  -1.489  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.077  -2.926  -2.290  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.601  -1.534  -2.605  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.516  -0.676  -3.187  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.854   0.529  -3.816  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.139   1.337  -4.354  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.246   2.497  -4.959  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.478   0.969  -4.278  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.837  -0.229  -3.644  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.284  -0.627  -3.550  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.833  -1.041  -3.087  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.253  -2.194  -2.475  0.00  0.00           O+0
HETATM   26  H   UNK     0       0.679   1.299   5.707  0.00  0.00           H+0
HETATM   27  H   UNK     0       2.378   1.788   5.699  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.931   0.073   5.820  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.071   0.265   2.211  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.960   1.053   1.904  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.601   2.256   4.256  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.779   2.593   2.557  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.535  -0.012   3.992  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.656   1.218   3.457  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.387   1.295   1.015  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.486   0.400  -0.208  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.734   1.775   0.578  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.134  -1.784   2.582  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.393  -1.708  -0.206  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.960  -3.090   0.771  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.449  -2.709   0.413  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.117  -1.157  -0.343  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.219  -4.896  -0.793  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.871  -4.334  -1.152  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.824  -4.817  -2.461  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.799  -3.465  -1.664  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.999  -3.478  -3.237  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.985  -1.056  -1.697  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.436  -1.617  -3.311  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.893   0.839  -3.893  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.544   2.940  -5.308  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.249   1.605  -4.704  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.596  -0.674  -2.502  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.441  -1.602  -4.021  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.933   0.094  -4.059  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    5    3    1                                                  
CONECT    3    2    4   29                                                  
CONECT    4    3                                                            
CONECT    5    6    2   30                                                  
CONECT    6    7    5   31   32                                             
CONECT    7    8    6   33   34                                             
CONECT    8   10    7    9                                                  
CONECT    9    8   35   36   37                                             
CONECT   10   11    8   38                                                  
CONECT   11   10   12   39   40                                             
CONECT   12   13   11   41   42                                             
CONECT   13   15   25   12   14                                             
CONECT   14   13   43   44   45                                             
CONECT   15   16   13   46   47                                             
CONECT   16   17   15   48   49                                             
CONECT   17   18   16   24                                                  
CONECT   18   19   17   50                                                  
CONECT   19   18   21   20                                                  
CONECT   20   19   51                                                       
CONECT   21   19   22   52                                                  
CONECT   22   24   21   23                                                  
CONECT   23   22   53   54   55                                             
CONECT   24   22   25   17                                                  
CONECT   25   24   13                                                       
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    3                                                            
CONECT   30    5                                                            
CONECT   31    6                                                            
CONECT   32    6                                                            
CONECT   33    7                                                            
CONECT   34    7                                                            
CONECT   35    9                                                            
CONECT   36    9                                                            
CONECT   37    9                                                            
CONECT   38   10                                                            
CONECT   39   11                                                            
CONECT   40   11                                                            
CONECT   41   12                                                            
CONECT   42   12                                                            
CONECT   43   14                                                            
CONECT   44   14                                                            
CONECT   45   14                                                            
CONECT   46   15                                                            
CONECT   47   15                                                            
CONECT   48   16                                                            
CONECT   49   16                                                            
CONECT   50   18                                                            
CONECT   51   20                                                            
CONECT   52   21                                                            
CONECT   53   23                                                            
CONECT   54   23                                                            
CONECT   55   23                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  112    0
END

RDKit          3D

55 56  0  0  0  0  0  0  0  0999 V2000
    1.6744    1.0265    5.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7431    0.9062    3.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0187    0.3632    3.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9614    0.0406    4.0215 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7801    1.2118    2.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5820    1.7818    3.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7039    0.7338    3.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8565    0.0496    1.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3939    0.9189    0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5248   -1.2503    1.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6234   -2.0908    0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2633   -2.1805   -0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3089   -2.8690   -1.6242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8288   -4.3104   -1.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0775   -2.9262   -2.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6005   -1.5336   -2.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5159   -0.6763   -3.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8544    0.5287   -3.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1392    1.3365   -4.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458    2.4965   -4.9591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4785    0.9693   -4.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8375   -0.2288   -3.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2838   -0.6266   -3.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8332   -1.0410   -3.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2528   -2.1938   -2.4753 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6793    1.2989    5.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    1.7876    5.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312    0.0725    5.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0711    0.2653    2.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9597    1.0526    1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6013    2.2564    4.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7787    2.5929    2.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5348   -0.0115    3.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6562    1.2175    3.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3868    1.2952    1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4857    0.3999   -0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7339    1.7752    0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1338   -1.7838    2.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3926   -1.7077   -0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9600   -3.0896    0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4490   -2.7091    0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1168   -1.1573   -0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189   -4.8956   -0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8705   -4.3336   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8237   -4.8175   -2.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991   -3.4648   -1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9985   -3.4779   -3.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9852   -1.0562   -1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4361   -1.6171   -3.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932    0.8392   -3.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5443    2.9403   -5.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2490    1.6047   -4.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5961   -0.6739   -2.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4410   -1.6024   -4.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9326    0.0940   -4.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0
 11 10  1  0
 18 17  2  0
 10  8  2  0
 21 19  2  0
  8  7  1  0
 24 22  2  0
  7  6  1  0
 22 21  1  0
  6  5  1  0
 24 25  1  0
  5  2  2  0
 17 16  1  0
  2  3  1  0
 16 15  1  0
  3  4  2  0
 15 13  1  0
  2  1  1  0
 13 25  1  0
  8  9  1  0
 24 17  1  0
 22 23  1  0
 13 12  1  1
 19 20  1  0
 13 14  1  0
 12 11  1  0
  3 29  1  0
 21 52  1  0
 18 50  1  0
 16 48  1  0
 16 49  1  0
 15 46  1  0
 15 47  1  0
 12 41  1  0
 12 42  1  0
 11 39  1  0
 11 40  1  0
 10 38  1  0
  7 33  1  0
  7 34  1  0
  6 31  1  0
  6 32  1  0
  5 30  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
 20 51  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₂H₃₀O₃

Average Mass

342.4790 Da

Monoisotopic Mass

342.21949 Da

IUPAC Name

(2E,6E)-9-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6-dimethylnona-2,6-dienal

Traditional Name

(2E,6E)-9-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydro-1-benzopyran-2-yl]-2,6-dimethylnona-2,6-dienal

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(=C2O[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(\C([H])=O)C([H])([H])[H])C([H])([H])C([H])([H])C2=C1[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C22H30O3/c1-16(7-5-8-17(2)15-23)9-6-11-22(4)12-10-19-14-20(24)13-18(3)21(19)25-22/h8-9,13-15,24H,5-7,10-12H2,1-4H3/b16-9+,17-8+/t22-/m1/s1

InChI Key

ZOWAKKPZMKIVST-PSMGVCQDSA-N

Experimental Spectra

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

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Sargassum siliquastrum	JEOL database	Jang, K. H., et al, J. Nat. Prod. 68, 716 (2005)

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

Aromatic monoterpenoid
Chromane
Benzopyran
1-benzopyran
Bicyclic monoterpenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Alpha,beta-unsaturated aldehyde
Enal
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Aldehyde
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	5.98	ALOGPS
logP	5.64	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	10.14	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	104.83 m³·mol⁻¹	ChemAxon
Polarizability	39.56 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	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

9511768

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Sargachromanol

METLIN ID

Not Available

PubChem Compound

11336823

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Jang, K. H., et al. (2005). Jang, K. H., et al, J. Nat. Prod. 68, 716 (2005). J. Nat. Prod..

Showing NP-Card for sargachromanol A (NP0028128)

MOL for NP0028128 (sargachromanol A)

3D MOL for NP0028128 (sargachromanol A)

3D SDF for NP0028128 (sargachromanol A)

3D-SDF for NP0028128 (sargachromanol A)

PDB for NP0028128 (sargachromanol A)

3D PDB for NP0028128 (sargachromanol A)

SMILES for NP0028128 (sargachromanol A)

INCHI for NP0028128 (sargachromanol A)

Structure for NP0028128 (sargachromanol A)

3D Structure for NP0028128 (sargachromanol A)