NP-MRD: Showing NP-Card for (3e,6s)-6-hydroxy-3-methylhenicos-3-en-1-yl acetate (NP0263577)

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Record Information

Version

2.0

Created at

2022-09-08 06:47:58 UTC

Updated at

2022-09-08 06:47:59 UTC

NP-MRD ID

NP0263577

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3e,6s)-6-hydroxy-3-methylhenicos-3-en-1-yl acetate

Description

(3E,6S)-6-hydroxy-3-methylhenicos-3-en-1-yl acetate belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. (3e,6s)-6-hydroxy-3-methylhenicos-3-en-1-yl acetate is found in Stellaria media. Based on a literature review very few articles have been published on (3E,6S)-6-hydroxy-3-methylhenicos-3-en-1-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082208472D          

 27 26  0  0  1  0            999 V2000
    7.2336    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9506    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END

     RDKit          3D

 73 72  0  0  0  0  0  0  0  0999 V2000
    6.7891    3.2787   -1.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8407    2.7875    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8953    1.7282    0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7038    0.5349   -0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3558   -0.1266   -0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962   -1.3121   -1.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0579   -2.2086   -1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704   -1.8066   -1.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0394   -0.7759   -0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5669   -0.5428   -0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7344   -1.7734   -0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7108   -1.5325   -1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3901   -0.5040   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441   -0.8266    1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1563   -2.0748    1.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5751   -2.2271    1.2550 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7892   -2.1108   -0.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6141   -1.6095    2.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5818   -0.1509    2.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6301    0.5598    1.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7470   -0.1125    1.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5690    2.0243    2.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5652    2.8368    0.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7224    2.6148    0.0147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0336    3.2009   -1.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2982    2.8950   -1.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2398    4.0175   -1.6945 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7110    2.9847   -1.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7178    4.3875   -1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9002    2.8080   -1.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8825    2.4353    0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1642    3.6230    0.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9651    1.4632    1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9061    2.1825   -0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5982    0.8756   -1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5210   -0.1885   -0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5143   -0.4454    0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6412    0.6836   -0.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2283   -0.9584   -2.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1792   -1.8970   -1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2135   -3.1697   -1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0839   -2.6405    0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4465   -1.6200   -2.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0460   -2.7552   -1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5020    0.2122   -0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9887   -1.1649    0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1545    0.2927   -0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -0.1461   -1.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667   -2.2098    0.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1049   -2.5167   -1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2768   -2.4654   -1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6826   -1.1227   -2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8722    0.4805   -0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4024   -0.3378   -0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3771   -0.9691    1.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610    0.0970    1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6048   -2.9258    1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9859   -2.3497    2.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7693   -3.3744    1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7079   -2.3374   -0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5512   -2.0747    3.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6560   -1.9300    1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7675    0.3800    2.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3078   -0.8058    1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5151    0.6453    0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3834   -0.6917    0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6608    2.3299    2.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4212    2.3411    2.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5380    3.9129    1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6325    2.6623    0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5199    3.6308   -2.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1333    2.7900   -1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1769    1.8865   -2.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  1
 17 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  0
 21 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 23 69  1  0
 23 70  1  0
 26 71  1  0
 26 72  1  0
 26 73  1  0
M  END


  Mrv1652309082208472D          

 27 26  0  0  1  0            999 V2000
    7.2336    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9506    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0263577

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCC[C@H](O)C\C=C(/C)CCOC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H46O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(26)19-18-22(2)20-21-27-23(3)25/h18,24,26H,4-17,19-21H2,1-3H3/b22-18+/t24-/m0/s1

> <INCHI_KEY>
RFJLJZSZPKLRHG-HCYCUYITSA-N

> <FORMULA>
C24H46O3

> <MOLECULAR_WEIGHT>
382.629

> <EXACT_MASS>
382.344695341

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
50.279617064351896

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E,6S)-6-hydroxy-3-methylhenicos-3-en-1-yl acetate

> <JCHEM_LOGP>
7.298835749333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.380652170632548

> <JCHEM_PKA_STRONGEST_BASIC>
-1.320101821426086

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
116.57149999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3E,6S)-6-hydroxy-3-methylhenicos-3-en-1-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      13.503   9.336   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.836  10.106   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.837   9.336   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.171  10.106   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.838  10.106   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.506  10.106   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.839   9.336   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.173  10.106   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.840  10.106   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.174   9.336   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      33.508  11.646   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      34.842   9.336   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      36.175  10.106   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      37.509   9.336   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      37.509   7.796   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      38.843  10.106   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      40.176   9.336   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      41.510  10.106   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      42.844   9.336   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      44.177  10.106   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      42.844   7.796   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   52    0
END

View in JSmol

Synonyms

Value	Source
(3E,6S)-6-Hydroxy-3-methylhenicos-3-en-1-yl acetic acid	Generator

Chemical Formula

C₂₄H₄₆O₃

Average Mass

382.6290 Da

Monoisotopic Mass

382.34470 Da

IUPAC Name

(3E,6S)-6-hydroxy-3-methylhenicos-3-en-1-yl acetate

Traditional Name

(3E,6S)-6-hydroxy-3-methylhenicos-3-en-1-yl acetate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCC[C@H](O)C\C=C(/C)CCOC(C)=O

InChI Identifier

InChI=1S/C24H46O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(26)19-18-22(2)20-21-27-23(3)25/h18,24,26H,4-17,19-21H2,1-3H3/b22-18+/t24-/m0/s1

InChI Key

RFJLJZSZPKLRHG-HCYCUYITSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Stellaria media	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Long-chain fatty alcohols

Alternative Parents

Substituents

Long chain fatty alcohol
Fatty alcohol ester
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	7.3	ChemAxon
pKa (Strongest Acidic)	18.38	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	116.57 m³·mol⁻¹	ChemAxon
Polarizability	50.28 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163186818

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3e,6s)-6-hydroxy-3-methylhenicos-3-en-1-yl acetate (NP0263577)

MOL for NP0263577 ((3e,6s)-6-hydroxy-3-methylhenicos-3-en-1-yl acetate)

3D MOL for NP0263577 ((3e,6s)-6-hydroxy-3-methylhenicos-3-en-1-yl acetate)

3D SDF for NP0263577 ((3e,6s)-6-hydroxy-3-methylhenicos-3-en-1-yl acetate)

3D-SDF for NP0263577 ((3e,6s)-6-hydroxy-3-methylhenicos-3-en-1-yl acetate)

PDB for NP0263577 ((3e,6s)-6-hydroxy-3-methylhenicos-3-en-1-yl acetate)

3D PDB for NP0263577 ((3e,6s)-6-hydroxy-3-methylhenicos-3-en-1-yl acetate)

SMILES for NP0263577 ((3e,6s)-6-hydroxy-3-methylhenicos-3-en-1-yl acetate)

INCHI for NP0263577 ((3e,6s)-6-hydroxy-3-methylhenicos-3-en-1-yl acetate)

Structure for NP0263577 ((3e,6s)-6-hydroxy-3-methylhenicos-3-en-1-yl acetate)

3D Structure for NP0263577 ((3e,6s)-6-hydroxy-3-methylhenicos-3-en-1-yl acetate)