NP-MRD: Showing NP-Card for Halaminol A (NP0026009)

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Record Information

Version

2.0

Created at

2021-06-19 17:58:49 UTC

Updated at

2021-06-29 23:51:17 UTC

NP-MRD ID

NP0026009

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Halaminol A

Provided By

JEOL Database JEOL Logo

Description

Halaminol A is found in Haliclona n. sp., Zingiber mioga and Zingiber officinale . Halaminol A was first documented in 2001 (Clark, R. J., et al.). Based on a literature review very few articles have been published on Halaminol a.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119583D          

 45 44  0  0  0  0            999 V2000
   -0.5197   -0.8517    6.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0645   -0.5291    5.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9303   -0.4138    3.8174 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9179    1.0127    3.2628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8341    1.2059    2.0486 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5541    0.2953    0.8488 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1331    0.4329    0.2980 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0873   -0.4922   -0.9011 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4847   -0.3730   -1.5185 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6612   -0.6152   -0.5661 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6204   -1.9841    0.1248 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8515   -2.2135    1.0076 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8486   -1.2654    2.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9386   -3.6457    1.5999 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7056   -4.0476    2.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1116   -3.7059    2.4964 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.1595   -0.9252    7.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5715   -1.0473    6.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0005   -0.3472    4.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9611   -0.7128    4.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5477   -1.1183    3.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068    1.3080    3.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8396   -5.0374    2.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4976   -3.3364    3.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8179   -4.1071    1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9615   -3.5706    1.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1835   -4.6439    2.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0
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 16 45  1  0  0  0  0
M  END

     RDKit          3D

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   -0.0645   -0.5291    5.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9303   -0.4138    3.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9179    1.0127    3.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8341    1.2059    2.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5541    0.2953    0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1331    0.4329    0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0873   -0.4922   -0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4847   -0.3730   -1.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6612   -0.6152   -0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6204   -1.9841    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8515   -2.2135    1.0076 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8486   -1.2654    2.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7056   -4.0476    2.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1595   -0.9252    7.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5715   -1.0473    6.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1068    1.3080    3.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448    1.7085    4.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2715    0.5431    0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0995   -1.5316   -0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6995    0.1844    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892   -0.5342   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1835   -4.6439    2.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0
  4  5  1  0
  9 10  1  0
  2  3  1  0
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  1  2  2  3
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  6  7  1  0
 14 15  1  0
  3  4  1  0
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  7  8  1  0
 14 16  1  0
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M  END


  Mrv1652306192119583D          

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   -0.0645   -0.5291    5.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9179    1.0127    3.2628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8341    1.2059    2.0486 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5541    0.2953    0.8488 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.7056   -4.0476    2.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1116   -3.7059    2.4964 N   0  0  2  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
  4  5  1  0  0  0  0
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  5  6  1  0  0  0  0
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  6  7  1  0  0  0  0
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 11 36  1  0  0  0  0
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 13 39  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026009

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])=C([H])[H])[C@@]([H])(N([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C14H29NO/c1-3-4-5-6-7-8-9-10-11-12-14(16)13(2)15/h3,13-14,16H,1,4-12,15H2,2H3/t13-,14+/m0/s1

> <INCHI_KEY>
KLWPMNOQFSPVII-UONOGXRCSA-N

> <FORMULA>
C14H29NO

> <MOLECULAR_WEIGHT>
227.392

> <EXACT_MASS>
227.224914558

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
28.759337568623796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R)-2-aminotetradec-13-en-3-ol

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
3.7372415656666673

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.620677015190715

> <JCHEM_PKA_STRONGEST_BASIC>
9.832643159837946

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
71.02579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
halaminol A

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 45 44  0  0  0  0  0  0  0  0999 V2000
   -0.5197   -0.8517    6.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0645   -0.5291    5.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9303   -0.4138    3.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9179    1.0127    3.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8341    1.2059    2.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5541    0.2953    0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1331    0.4329    0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0873   -0.4922   -0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4847   -0.3730   -1.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6612   -0.6152   -0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6204   -1.9841    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8515   -2.2135    1.0076 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8486   -1.2654    2.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9386   -3.6457    1.5999 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7056   -4.0476    2.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1116   -3.7059    2.4964 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1595   -0.9252    7.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5715   -1.0473    6.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0005   -0.3472    4.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9611   -0.7128    4.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5477   -1.1183    3.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068    1.3080    3.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448    1.7085    4.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8740    1.0520    2.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7624    2.2517    1.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2715    0.5431    0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7485   -0.7485    1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862    0.1855    1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0494    1.4726    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6510   -0.2574   -1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0995   -1.5316   -0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5950    0.6280   -1.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5538   -1.0808   -2.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6995    0.1844    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892   -0.5342   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7187   -2.0349    0.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5564   -2.7733   -0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7573   -2.0230    0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295   -1.6683    2.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0767   -4.3670    0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8396   -5.0374    2.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4976   -3.3364    3.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8179   -4.1071    1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9615   -3.5706    1.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1835   -4.6439    2.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0
  4  5  1  0
  9 10  1  0
  2  3  1  0
 10 11  1  0
  5  6  1  0
 11 12  1  0
  1  2  2  3
 12 14  1  0
  6  7  1  0
 14 15  1  0
  3  4  1  0
 12 13  1  0
  7  8  1  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  6
 14 40  1  6
 15 41  1  0
 15 42  1  0
 15 43  1  0
 13 39  1  0
 16 44  1  0
 16 45  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.520  -0.852   6.256  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.065  -0.529   5.040  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.930  -0.414   3.817  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.918   1.013   3.263  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.834   1.206   2.049  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.554   0.295   0.849  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.133   0.433   0.298  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.087  -0.492  -0.901  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.485  -0.373  -1.519  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.661  -0.615  -0.566  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.620  -1.984   0.125  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.852  -2.213   1.008  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.849  -1.265   2.081  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.939  -3.646   1.600  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.706  -4.048   2.411  0.00  0.00           C+0
HETATM   16  N   UNK     0       5.112  -3.706   2.496  0.00  0.00           N+0
HETATM   17  H   UNK     0       0.160  -0.925   7.100  0.00  0.00           H+0
HETATM   18  H   UNK     0      -1.571  -1.047   6.439  0.00  0.00           H+0
HETATM   19  H   UNK     0       1.000  -0.347   4.903  0.00  0.00           H+0
HETATM   20  H   UNK     0      -1.961  -0.713   4.042  0.00  0.00           H+0
HETATM   21  H   UNK     0      -0.548  -1.118   3.071  0.00  0.00           H+0
HETATM   22  H   UNK     0       0.107   1.308   3.007  0.00  0.00           H+0
HETATM   23  H   UNK     0      -1.245   1.708   4.047  0.00  0.00           H+0
HETATM   24  H   UNK     0      -2.874   1.052   2.363  0.00  0.00           H+0
HETATM   25  H   UNK     0      -1.762   2.252   1.725  0.00  0.00           H+0
HETATM   26  H   UNK     0      -2.272   0.543   0.056  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.749  -0.749   1.121  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.586   0.186   1.084  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.049   1.473   0.002  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.651  -0.257  -1.678  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.100  -1.532  -0.607  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.595   0.628  -1.954  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.554  -1.081  -2.354  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.700   0.184   0.183  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.589  -0.534  -1.146  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.719  -2.035   0.744  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.556  -2.773  -0.633  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.757  -2.023   0.418  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.430  -1.668   2.760  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.077  -4.367   0.786  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.840  -5.037   2.863  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.498  -3.336   3.218  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.818  -4.107   1.774  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.962  -3.571   1.947  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.184  -4.644   2.893  0.00  0.00           H+0
CONECT    1    2   17   18                                                  
CONECT    2    3    1   19                                                  
CONECT    3    2    4   20   21                                             
CONECT    4    5    3   22   23                                             
CONECT    5    4    6   24   25                                             
CONECT    6    5    7   26   27                                             
CONECT    7    6    8   28   29                                             
CONECT    8    9    7   30   31                                             
CONECT    9    8   10   32   33                                             
CONECT   10    9   11   34   35                                             
CONECT   11   10   12   36   37                                             
CONECT   12   11   14   13   38                                             
CONECT   13   12   39                                                       
CONECT   14   12   15   16   40                                             
CONECT   15   14   41   42   43                                             
CONECT   16   14   44   45                                                  
CONECT   17    1                                                            
CONECT   18    1                                                            
CONECT   19    2                                                            
CONECT   20    3                                                            
CONECT   21    3                                                            
CONECT   22    4                                                            
CONECT   23    4                                                            
CONECT   24    5                                                            
CONECT   25    5                                                            
CONECT   26    6                                                            
CONECT   27    6                                                            
CONECT   28    7                                                            
CONECT   29    7                                                            
CONECT   30    8                                                            
CONECT   31    8                                                            
CONECT   32    9                                                            
CONECT   33    9                                                            
CONECT   34   10                                                            
CONECT   35   10                                                            
CONECT   36   11                                                            
CONECT   37   11                                                            
CONECT   38   12                                                            
CONECT   39   13                                                            
CONECT   40   14                                                            
CONECT   41   15                                                            
CONECT   42   15                                                            
CONECT   43   15                                                            
CONECT   44   16                                                            
CONECT   45   16                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   88    0
END

RDKit          3D

45 44  0  0  0  0  0  0  0  0999 V2000
   -0.5197   -0.8517    6.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0645   -0.5291    5.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9303   -0.4138    3.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9179    1.0127    3.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8341    1.2059    2.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5541    0.2953    0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1331    0.4329    0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0873   -0.4922   -0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4847   -0.3730   -1.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6612   -0.6152   -0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6204   -1.9841    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8515   -2.2135    1.0076 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8486   -1.2654    2.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9386   -3.6457    1.5999 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7056   -4.0476    2.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1116   -3.7059    2.4964 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1595   -0.9252    7.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5715   -1.0473    6.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0005   -0.3472    4.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9611   -0.7128    4.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5477   -1.1183    3.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068    1.3080    3.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448    1.7085    4.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8740    1.0520    2.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7624    2.2517    1.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2715    0.5431    0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7485   -0.7485    1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862    0.1855    1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0494    1.4726    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6510   -0.2574   -1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0995   -1.5316   -0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5950    0.6280   -1.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5538   -1.0808   -2.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6995    0.1844    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892   -0.5342   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7187   -2.0349    0.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5564   -2.7733   -0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7573   -2.0230    0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295   -1.6683    2.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0767   -4.3670    0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8396   -5.0374    2.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4976   -3.3364    3.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8179   -4.1071    1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9615   -3.5706    1.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1835   -4.6439    2.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0
  4  5  1  0
  9 10  1  0
  2  3  1  0
 10 11  1  0
  5  6  1  0
 11 12  1  0
  1  2  2  3
 12 14  1  0
  6  7  1  0
 14 15  1  0
  3  4  1  0
 12 13  1  0
  7  8  1  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  6
 14 40  1  6
 15 41  1  0
 15 42  1  0
 15 43  1  0
 13 39  1  0
 16 44  1  0
 16 45  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₄H₂₉NO

Average Mass

227.3920 Da

Monoisotopic Mass

227.22491 Da

IUPAC Name

(2S,3R)-2-aminotetradec-13-en-3-ol

Traditional Name

halaminol A

CAS Registry Number

Not Available

SMILES

[H]O[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])=C([H])[H])[C@@]([H])(N([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C14H29NO/c1-3-4-5-6-7-8-9-10-11-12-14(16)13(2)15/h3,13-14,16H,1,4-12,15H2,2H3/t13-,14+/m0/s1

InChI Key

KLWPMNOQFSPVII-UONOGXRCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Haliclona n. sp.	JEOL database	Clark, R. J., et al, J. Nat. Prod. 64, 1568 (2001)
Zingiber mioga	Plant	KNApSAcK
Zingiber officinale	Plant	KNApSAcK

Species Where Detected

Species Name	Source	Reference
Haliclona sp. 1031	KNApSAcK Database	22123792

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	4.21	ALOGPS
logP	3.74	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	14.62	ChemAxon
pKa (Strongest Basic)	9.83	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	46.25 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	71.03 m³·mol⁻¹	ChemAxon
Polarizability	28.76 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00045988

Chemspider ID

8235193

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Clark, R. J., et al. (2001). Clark, R. J., et al, J. Nat. Prod. 64, 1568 (2001). J. Nat. Prod..

Showing NP-Card for Halaminol A (NP0026009)

MOL for NP0026009 (Halaminol A)

3D MOL for NP0026009 (Halaminol A)

3D SDF for NP0026009 (Halaminol A)

3D-SDF for NP0026009 (Halaminol A)

PDB for NP0026009 (Halaminol A)

3D PDB for NP0026009 (Halaminol A)

SMILES for NP0026009 (Halaminol A)

INCHI for NP0026009 (Halaminol A)

Structure for NP0026009 (Halaminol A)

3D Structure for NP0026009 (Halaminol A)