NP-MRD: Showing NP-Card for (2s,3s,5e)-1-[(2r,3r,5r)-3-(acetyloxy)-5-[(3-bromopropa-1,2-dien-1-yl)oxy]oxolan-2-yl]-3-bromooct-5-en-2-yl acetate (NP0225710)

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Record Information

Version

2.0

Created at

2022-09-06 04:30:46 UTC

Updated at

2022-09-06 04:30:47 UTC

NP-MRD ID

NP0225710

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3s,5e)-1-[(2r,3r,5r)-3-(acetyloxy)-5-[(3-bromopropa-1,2-dien-1-yl)oxy]oxolan-2-yl]-3-bromooct-5-en-2-yl acetate

Description

(2S,3S,5E)-1-[(2R,3R,5R)-3-(acetyloxy)-5-[(3-bromopropa-1,2-dien-1-yl)oxy]oxolan-2-yl]-3-bromooct-5-en-2-yl acetate belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. (2s,3s,5e)-1-[(2r,3r,5r)-3-(acetyloxy)-5-[(3-bromopropa-1,2-dien-1-yl)oxy]oxolan-2-yl]-3-bromooct-5-en-2-yl acetate is found in Laurencia obtusa. Based on a literature review very few articles have been published on (2S,3S,5E)-1-[(2R,3R,5R)-3-(acetyloxy)-5-[(3-bromopropa-1,2-dien-1-yl)oxy]oxolan-2-yl]-3-bromooct-5-en-2-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062206302D          

 27 27  0  0  1  0            999 V2000
   -3.3465   -0.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9340   -1.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1090   -1.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6965   -2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8715   -2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4590   -1.3798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8715   -0.6653    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.3660   -1.3798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7785   -0.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    0.0492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4545    0.1354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6260    0.9424    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3797    1.2780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471    0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8008    1.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5544    1.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2219    0.9792    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0885    1.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016    0.8029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5086    0.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635    1.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5705    1.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785   -2.0942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6035   -2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0160   -1.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0160   -2.8087    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
  8 24  1  6  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

 53 53  0  0  0  0  0  0  0  0999 V2000
    7.1645    1.2738   -1.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0855    1.7573   -0.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9934    0.7738   -0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265    1.0107   -1.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907   -0.0480   -0.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5990    0.3752    0.0561 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4727    0.6758    1.7482 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6305   -0.7783    0.1313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5092   -0.5206    1.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831    0.6971    0.6137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8039    0.5249   -0.6664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6490    1.6009   -0.7897 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4475    1.5851   -1.9368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3540    0.6460   -2.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5858    0.8415   -1.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8149    1.1948   -1.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7202    2.2665   -2.8063 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3998    1.7005    0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4940    0.9513    1.4726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0951   -0.2228    1.9351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3576   -0.3935    3.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9915   -1.6221    3.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0498    0.5185    4.0738 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988   -1.9685    0.5118 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3425   -3.0781   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366   -4.3304    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7688   -3.0091   -1.4274 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7965    1.4611   -2.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3185    0.1845   -1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0930    1.8227   -1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6032    1.8331    0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7535    2.7593   -1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2558   -0.2263   -0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4806    2.0112   -1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1647   -0.9412   -0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.2528   -1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1033    1.2649   -0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2030   -0.9426   -0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1856   -1.4141    1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2060   -0.4209    2.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6368    1.5909    0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9942    2.5175   -0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2377   -0.2482   -2.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1191    0.8138   -0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3642    1.1817    0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5085    2.7698    0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2965    1.6326    2.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0598   -1.5092    4.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8840   -2.4485    3.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4431   -1.8930    4.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7183   -4.7013   -0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2866   -5.0967    0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6495   -4.1706    0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  2  0
 16 17  1  0
  8 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 19 10  1  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
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  6
  8 38  1  6
  9 39  1  0
  9 40  1  0
 10 41  1  6
 12 42  1  6
 18 45  1  0
 18 46  1  0
 19 47  1  1
 22 48  1  0
 22 49  1  0
 22 50  1  0
 14 43  1  0
 16 44  1  0
 26 51  1  0
 26 52  1  0
 26 53  1  0
M  END


  Mrv1652309062206302D          

 27 27  0  0  1  0            999 V2000
   -3.3465   -0.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9340   -1.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1090   -1.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6965   -2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8715   -2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4590   -1.3798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8715   -0.6653    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.3660   -1.3798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7785   -0.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    0.0492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4545    0.1354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6260    0.9424    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3797    1.2780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471    0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8008    1.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5544    1.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2219    0.9792    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0885    1.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016    0.8029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5086    0.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635    1.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5705    1.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785   -2.0942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6035   -2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0160   -1.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0160   -2.8087    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
  8 24  1  6  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>
NP0225710

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC\C=C\C[C@H](Br)[C@H](C[C@H]1O[C@H](C[C@H]1OC(C)=O)OC=C=CBr)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H26Br2O6/c1-4-5-6-8-15(21)16(25-13(2)22)11-17-18(26-14(3)23)12-19(27-17)24-10-7-9-20/h5-6,9-10,15-19H,4,8,11-12H2,1-3H3/b6-5+/t7?,15-,16-,17+,18+,19+/m0/s1

> <INCHI_KEY>
AIFQKRQNEPGCPM-IRRDIHOGSA-N

> <FORMULA>
C19H26Br2O6

> <MOLECULAR_WEIGHT>
510.219

> <EXACT_MASS>
508.009615

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
44.623495296255115

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,5E)-1-[(2R,3R,5R)-3-(acetyloxy)-5-[(3-bromopropa-1,2-dien-1-yl)oxy]oxolan-2-yl]-3-bromooct-5-en-2-yl acetate

> <JCHEM_LOGP>
4.227906658333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.264133242568353

> <JCHEM_POLAR_SURFACE_AREA>
71.06

> <JCHEM_REFRACTIVITY>
107.8227

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,5E)-1-[(2R,3R,5R)-3-(acetyloxy)-5-[(3-bromopropa-1,2-dien-1-yl)oxy]oxolan-2-yl]-3-bromooct-5-en-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.247  -1.242   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.477  -2.576   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.937  -2.576   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.167  -3.909   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.627  -3.909   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.857  -2.576   0.000  0.00  0.00           C+0
HETATM    7 Br   UNK     0      -1.627  -1.242   0.000  0.00  0.00          Br+0
HETATM    8  C   UNK     0       0.683  -2.576   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.453  -1.242   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.683   0.092   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.848   0.253   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.169   1.759   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.575   2.386   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.821   1.480   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.228   2.107   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.635   2.733   0.000  0.00  0.00           C+0
HETATM   17 Br   UNK     0      -7.881   1.828   0.000  0.00  0.00          Br+0
HETATM   18  C   UNK     0       0.165   2.529   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.310   1.499   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.816   1.819   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.292   3.283   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.798   3.604   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.261   4.428   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.453  -3.909   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.993  -3.909   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.763  -2.576   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.763  -5.243   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    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   24                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   12   19                                                       
CONECT   19   18   10   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    8   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

View in JSmol

Synonyms

Value	Source
(2S,3S,5E)-1-[(2R,3R,5R)-3-(Acetyloxy)-5-[(3-bromopropa-1,2-dien-1-yl)oxy]oxolan-2-yl]-3-bromooct-5-en-2-yl acetic acid	Generator

Chemical Formula

C₁₉H₂₆Br₂O₆

Average Mass

510.2190 Da

Monoisotopic Mass

508.00962 Da

IUPAC Name

(2S,3S,5E)-1-[(2R,3R,5R)-3-(acetyloxy)-5-[(3-bromopropa-1,2-dien-1-yl)oxy]oxolan-2-yl]-3-bromooct-5-en-2-yl acetate

Traditional Name

(2S,3S,5E)-1-[(2R,3R,5R)-3-(acetyloxy)-5-[(3-bromopropa-1,2-dien-1-yl)oxy]oxolan-2-yl]-3-bromooct-5-en-2-yl acetate

CAS Registry Number

Not Available

SMILES

CC\C=C\C[C@H](Br)[C@H](C[C@H]1O[C@H](C[C@H]1OC(C)=O)OC=C=CBr)OC(C)=O

InChI Identifier

InChI=1S/C19H26Br2O6/c1-4-5-6-8-15(21)16(25-13(2)22)11-17-18(26-14(3)23)12-19(27-17)24-10-7-9-20/h5-6,9-10,15-19H,4,8,11-12H2,1-3H3/b6-5+/t7?,15-,16-,17+,18+,19+/m0/s1

InChI Key

AIFQKRQNEPGCPM-IRRDIHOGSA-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
Laurencia obtusa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

Dicarboxylic acid or derivatives
Monosaccharide
Tetrahydrofuran
Carboxylic acid ester
Acetal
Oxacycle
Organoheterocyclic compound
Vinyl halide
Vinyl bromide
Organic oxygen compound
Organobromide
Organohalogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alkyl halide
Alkyl bromide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	4.23	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	71.06 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	107.82 m³·mol⁻¹	ChemAxon
Polarizability	44.62 Å³	ChemAxon
Number of Rings	1	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

10472229

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23426372

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3s,5e)-1-[(2r,3r,5r)-3-(acetyloxy)-5-[(3-bromopropa-1,2-dien-1-yl)oxy]oxolan-2-yl]-3-bromooct-5-en-2-yl acetate (NP0225710)

MOL for NP0225710 ((2s,3s,5e)-1-[(2r,3r,5r)-3-(acetyloxy)-5-[(3-bromopropa-1,2-dien-1-yl)oxy]oxolan-2-yl]-3-bromooct-5-en-2-yl acetate)

3D MOL for NP0225710 ((2s,3s,5e)-1-[(2r,3r,5r)-3-(acetyloxy)-5-[(3-bromopropa-1,2-dien-1-yl)oxy]oxolan-2-yl]-3-bromooct-5-en-2-yl acetate)

3D SDF for NP0225710 ((2s,3s,5e)-1-[(2r,3r,5r)-3-(acetyloxy)-5-[(3-bromopropa-1,2-dien-1-yl)oxy]oxolan-2-yl]-3-bromooct-5-en-2-yl acetate)

3D-SDF for NP0225710 ((2s,3s,5e)-1-[(2r,3r,5r)-3-(acetyloxy)-5-[(3-bromopropa-1,2-dien-1-yl)oxy]oxolan-2-yl]-3-bromooct-5-en-2-yl acetate)

PDB for NP0225710 ((2s,3s,5e)-1-[(2r,3r,5r)-3-(acetyloxy)-5-[(3-bromopropa-1,2-dien-1-yl)oxy]oxolan-2-yl]-3-bromooct-5-en-2-yl acetate)

3D PDB for NP0225710 ((2s,3s,5e)-1-[(2r,3r,5r)-3-(acetyloxy)-5-[(3-bromopropa-1,2-dien-1-yl)oxy]oxolan-2-yl]-3-bromooct-5-en-2-yl acetate)

SMILES for NP0225710 ((2s,3s,5e)-1-[(2r,3r,5r)-3-(acetyloxy)-5-[(3-bromopropa-1,2-dien-1-yl)oxy]oxolan-2-yl]-3-bromooct-5-en-2-yl acetate)

INCHI for NP0225710 ((2s,3s,5e)-1-[(2r,3r,5r)-3-(acetyloxy)-5-[(3-bromopropa-1,2-dien-1-yl)oxy]oxolan-2-yl]-3-bromooct-5-en-2-yl acetate)

Structure for NP0225710 ((2s,3s,5e)-1-[(2r,3r,5r)-3-(acetyloxy)-5-[(3-bromopropa-1,2-dien-1-yl)oxy]oxolan-2-yl]-3-bromooct-5-en-2-yl acetate)

3D Structure for NP0225710 ((2s,3s,5e)-1-[(2r,3r,5r)-3-(acetyloxy)-5-[(3-bromopropa-1,2-dien-1-yl)oxy]oxolan-2-yl]-3-bromooct-5-en-2-yl acetate)