NP-MRD: Showing NP-Card for 6-{2-[2-(4-{hydroxy[2-(6-oxooxan-2-yl)cyclopropyl]methyl}-5-(1-hydroxynona-3,6-dien-1-yl)-2-(octa-2,5-dien-1-yl)oxolan-3-yl)ethenyl]cyclopropyl}oxan-2-one (NP0195880)

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Record Information

Version

2.0

Created at

2022-09-04 13:49:49 UTC

Updated at

2022-09-04 13:49:49 UTC

NP-MRD ID

NP0195880

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-{2-[2-(4-{hydroxy[2-(6-oxooxan-2-yl)cyclopropyl]methyl}-5-(1-hydroxynona-3,6-dien-1-yl)-2-(octa-2,5-dien-1-yl)oxolan-3-yl)ethenyl]cyclopropyl}oxan-2-one

Description

6-{2-[2-(4-{Hydroxy[2-(6-oxooxan-2-yl)cyclopropyl]methyl}-5-(1-hydroxynona-3,6-dien-1-yl)-2-(octa-2,5-dien-1-yl)oxolan-3-yl)ethenyl]cyclopropyl}oxan-2-one belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. 6-{2-[2-(4-{hydroxy[2-(6-oxooxan-2-yl)cyclopropyl]methyl}-5-(1-hydroxynona-3,6-dien-1-yl)-2-(octa-2,5-dien-1-yl)oxolan-3-yl)ethenyl]cyclopropyl}oxan-2-one is found in Aplysia kurodai. 6-{2-[2-(4-{Hydroxy[2-(6-oxooxan-2-yl)cyclopropyl]methyl}-5-(1-hydroxynona-3,6-dien-1-yl)-2-(octa-2,5-dien-1-yl)oxolan-3-yl)ethenyl]cyclopropyl}oxan-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004191514392D          

 47 51  0  0  0  0            999 V2000
   -2.2159    4.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0364    4.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3720    3.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1924    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5280    2.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0431    2.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3786    1.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8937    0.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0732    0.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7377    1.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5883    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7633    0.2390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5084   -0.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7237   -0.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107   -0.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6740   -0.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871    0.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1155    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7286    1.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5571    2.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702    2.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758   -1.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4613   -2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4613   -3.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0488   -3.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8738   -3.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5883   -4.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5883   -5.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3028   -5.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0172   -5.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0172   -4.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7317   -3.8075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3028   -3.8075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8432   -0.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6279   -0.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410   -0.2485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7994   -1.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5445   -2.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3514   -2.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1360   -2.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3076   -3.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0922   -3.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7053   -2.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5338   -2.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1469   -1.6264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7491   -1.9235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  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
  9 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
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 13 22  1  0  0  0  0
 23 22  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 28 34  1  0  0  0  0
 22 35  1  0  0  0  0
 11 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 41 47  1  0  0  0  0
M  END


  Mrv1533004191514392D          

 47 51  0  0  0  0            999 V2000
   -2.2159    4.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0364    4.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3720    3.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1924    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5280    2.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0431    2.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3786    1.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8937    0.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0732    0.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7377    1.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5883    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7633    0.2390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5084   -0.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7237   -0.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107   -0.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6740   -0.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871    0.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1155    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7286    1.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5571    2.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702    2.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758   -1.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4613   -2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4613   -3.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0488   -3.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8738   -3.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5883   -4.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5883   -5.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3028   -5.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0172   -5.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0172   -4.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7317   -3.8075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3028   -3.8075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8432   -0.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6279   -0.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410   -0.2485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7994   -1.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5445   -2.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3514   -2.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1360   -2.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3076   -3.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0922   -3.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7053   -2.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5338   -2.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1469   -1.6264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7491   -1.9235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  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
  9 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
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 13 22  1  0  0  0  0
 23 22  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 28 34  1  0  0  0  0
 22 35  1  0  0  0  0
 11 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 41 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0195880

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC=CCC=CCC(O)C1OC(CC=CCC=CCC)C(C=CC2CC2C2CCCC(=O)O2)C1C(O)C1CC1C1CCCC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C40H58O7/c1-3-5-7-9-11-13-17-32(41)40-38(39(44)31-26-30(31)35-20-16-22-37(43)46-35)28(33(47-40)18-14-12-10-8-6-4-2)24-23-27-25-29(27)34-19-15-21-36(42)45-34/h5-8,11-14,23-24,27-35,38-41,44H,3-4,9-10,15-22,25-26H2,1-2H3

> <INCHI_KEY>
WAXJBYWZOGLWKG-UHFFFAOYSA-N

> <FORMULA>
C40H58O7

> <MOLECULAR_WEIGHT>
650.897

> <EXACT_MASS>
650.418254208

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
76.31825043178883

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{2-[2-(4-{hydroxy[2-(6-oxooxan-2-yl)cyclopropyl]methyl}-5-(1-hydroxynona-3,6-dien-1-yl)-2-(octa-2,5-dien-1-yl)oxolan-3-yl)ethenyl]cyclopropyl}oxan-2-one

> <ALOGPS_LOGP>
6.74

> <JCHEM_LOGP>
6.837106428666665

> <ALOGPS_LOGS>
-5.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.711297658971755

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.993471808974302

> <JCHEM_PKA_STRONGEST_BASIC>
-2.986072750427083

> <JCHEM_POLAR_SURFACE_AREA>
102.29

> <JCHEM_REFRACTIVITY>
189.56790000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.25e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{2-[2-(4-{hydroxy[2-(6-oxooxan-2-yl)cyclopropyl]methyl}-5-(1-hydroxynona-3,6-dien-1-yl)-2-(octa-2,5-dien-1-yl)oxolan-3-yl)ethenyl]cyclopropyl}oxan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      -4.136   8.565   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.668   8.404   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.294   6.998   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.826   6.837   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.452   5.430   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.547   4.184   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.173   2.777   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.268   1.531   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.737   1.692   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.110   3.099   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.832   0.446   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.292   0.446   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.816  -1.018   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.351  -1.494   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.207  -0.464   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.258  -0.940   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.403   0.091   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.082   1.597   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.227   2.627   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.907   4.134   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.051   5.164   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.062  -1.924   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.062  -3.464   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.728  -4.234   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.728  -5.774   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.958  -7.107   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.498  -7.107   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.832  -7.877   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.832  -9.417   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.165 -10.187   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.499  -9.417   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.499  -7.877   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -8.833  -7.107   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -6.165  -7.107   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -5.307  -1.018   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.772  -1.494   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -7.916  -0.464   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -7.092  -3.001   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.616  -4.465   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.123  -4.145   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.587  -4.621   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -9.907  -6.127   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -11.372  -6.603   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -12.517  -5.573   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -12.196  -4.066   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -13.341  -3.036   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -10.732  -3.591   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   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   35                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   13   23   35                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   27                                                       
CONECT   27   26   25   28                                                  
CONECT   28   27   29   34                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   28                                                       
CONECT   35   22   11   36                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38   40                                                       
CONECT   40   39   38   41                                                  
CONECT   41   40   42   47                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   41                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₈O₇

Average Mass

650.8970 Da

Monoisotopic Mass

650.41825 Da

IUPAC Name

6-{2-[2-(4-{hydroxy[2-(6-oxooxan-2-yl)cyclopropyl]methyl}-5-(1-hydroxynona-3,6-dien-1-yl)-2-(octa-2,5-dien-1-yl)oxolan-3-yl)ethenyl]cyclopropyl}oxan-2-one

Traditional Name

6-{2-[2-(4-{hydroxy[2-(6-oxooxan-2-yl)cyclopropyl]methyl}-5-(1-hydroxynona-3,6-dien-1-yl)-2-(octa-2,5-dien-1-yl)oxolan-3-yl)ethenyl]cyclopropyl}oxan-2-one

CAS Registry Number

Not Available

SMILES

CCC=CCC=CCC(O)C1OC(CC=CCC=CCC)C(C=CC2CC2C2CCCC(=O)O2)C1C(O)C1CC1C1CCCC(=O)O1

InChI Identifier

InChI=1S/C40H58O7/c1-3-5-7-9-11-13-17-32(41)40-38(39(44)31-26-30(31)35-20-16-22-37(43)46-35)28(33(47-40)18-14-12-10-8-6-4-2)24-23-27-25-29(27)34-19-15-21-36(42)45-34/h5-8,11-14,23-24,27-35,38-41,44H,3-4,9-10,15-22,25-26H2,1-2H3

InChI Key

WAXJBYWZOGLWKG-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aplysia kurodai	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Delta valerolactone
Delta_valerolactone
Dicarboxylic acid or derivatives
Oxane
Tetrahydrofuran
Carboxylic acid ester
Lactone
Secondary alcohol
Ether
Oxacycle
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organic oxide
Organooxygen compound
Carbonyl group
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	6.74	ALOGPS
logP	6.84	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	13.99	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	189.57 m³·mol⁻¹	ChemAxon
Polarizability	76.32 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

72738558

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-{2-[2-(4-{hydroxy[2-(6-oxooxan-2-yl)cyclopropyl]methyl}-5-(1-hydroxynona-3,6-dien-1-yl)-2-(octa-2,5-dien-1-yl)oxolan-3-yl)ethenyl]cyclopropyl}oxan-2-one (NP0195880)

MOL for NP0195880 (6-{2-[2-(4-{hydroxy[2-(6-oxooxan-2-yl)cyclopropyl]methyl}-5-(1-hydroxynona-3,6-dien-1-yl)-2-(octa-2,5-dien-1-yl)oxolan-3-yl)ethenyl]cyclopropyl}oxan-2-one)

3D MOL for NP0195880 (6-{2-[2-(4-{hydroxy[2-(6-oxooxan-2-yl)cyclopropyl]methyl}-5-(1-hydroxynona-3,6-dien-1-yl)-2-(octa-2,5-dien-1-yl)oxolan-3-yl)ethenyl]cyclopropyl}oxan-2-one)

3D SDF for NP0195880 (6-{2-[2-(4-{hydroxy[2-(6-oxooxan-2-yl)cyclopropyl]methyl}-5-(1-hydroxynona-3,6-dien-1-yl)-2-(octa-2,5-dien-1-yl)oxolan-3-yl)ethenyl]cyclopropyl}oxan-2-one)

3D-SDF for NP0195880 (6-{2-[2-(4-{hydroxy[2-(6-oxooxan-2-yl)cyclopropyl]methyl}-5-(1-hydroxynona-3,6-dien-1-yl)-2-(octa-2,5-dien-1-yl)oxolan-3-yl)ethenyl]cyclopropyl}oxan-2-one)

PDB for NP0195880 (6-{2-[2-(4-{hydroxy[2-(6-oxooxan-2-yl)cyclopropyl]methyl}-5-(1-hydroxynona-3,6-dien-1-yl)-2-(octa-2,5-dien-1-yl)oxolan-3-yl)ethenyl]cyclopropyl}oxan-2-one)

3D PDB for NP0195880 (6-{2-[2-(4-{hydroxy[2-(6-oxooxan-2-yl)cyclopropyl]methyl}-5-(1-hydroxynona-3,6-dien-1-yl)-2-(octa-2,5-dien-1-yl)oxolan-3-yl)ethenyl]cyclopropyl}oxan-2-one)

SMILES for NP0195880 (6-{2-[2-(4-{hydroxy[2-(6-oxooxan-2-yl)cyclopropyl]methyl}-5-(1-hydroxynona-3,6-dien-1-yl)-2-(octa-2,5-dien-1-yl)oxolan-3-yl)ethenyl]cyclopropyl}oxan-2-one)

INCHI for NP0195880 (6-{2-[2-(4-{hydroxy[2-(6-oxooxan-2-yl)cyclopropyl]methyl}-5-(1-hydroxynona-3,6-dien-1-yl)-2-(octa-2,5-dien-1-yl)oxolan-3-yl)ethenyl]cyclopropyl}oxan-2-one)

Structure for NP0195880 (6-{2-[2-(4-{hydroxy[2-(6-oxooxan-2-yl)cyclopropyl]methyl}-5-(1-hydroxynona-3,6-dien-1-yl)-2-(octa-2,5-dien-1-yl)oxolan-3-yl)ethenyl]cyclopropyl}oxan-2-one)

3D Structure for NP0195880 (6-{2-[2-(4-{hydroxy[2-(6-oxooxan-2-yl)cyclopropyl]methyl}-5-(1-hydroxynona-3,6-dien-1-yl)-2-(octa-2,5-dien-1-yl)oxolan-3-yl)ethenyl]cyclopropyl}oxan-2-one)