Np mrd loader

Showing NP-Card for Momordicoside L (NP0048379)

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Record Information
Version2.0
Created at2022-03-17 20:55:33 UTC
Updated at2022-03-17 20:55:33 UTC
NP-MRD IDNP0048379
Secondary Accession NumbersNone
Natural Product Identification
Common NameMomordicoside L
DescriptionMomordicoside L belongs to the class of organic compounds known as cucurbitacins. These are polycyclic compounds containing the tetracyclic cucurbitane nucleus skeleton, 19-(10->9b)-abeo-10alanost-5-ene (also known as 9b-methyl-19-nor lanosta-5-ene), with a variety of oxygenation functionalities at different positions. Momordicoside L is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, momordicoside L has been detected, but not quantified in, bitter gourds and fruits. This could make momordicoside L a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0048379 (Momordicoside L)


  Mrv0541 05061308472D          

 45 49  0  0  0  0            999 V2000
    0.1616    4.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747    6.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3196    5.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4264    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4239    1.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218    4.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596    1.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729    4.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665    3.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    3.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278    2.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620    5.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106    2.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135    3.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256    3.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195   -1.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377    3.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493    3.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    3.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    2.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983    2.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544    1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0513   -1.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423    2.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8635   -1.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3953   -0.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1150    0.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741    2.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029    0.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6683    5.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104    1.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817    3.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    2.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    3.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998   -2.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0574    4.4575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0544    2.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1438   -2.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2074   -0.8287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    0.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0170    6.4262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226    1.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7710   -0.3931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 13  8  2  0  0  0  0
 14 12  1  0  0  0  0
 16 15  1  0  0  0  0
 20  1  1  0  0  0  0
 20  9  1  0  0  0  0
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 23 17  2  0  0  0  0
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 30 24  1  0  0  0  0
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 32  2  1  0  0  0  0
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 32 13  1  0  0  0  0
 33  4  1  0  0  0  0
 33  5  1  0  0  0  0
 33 23  1  0  0  0  0
 33 26  1  0  0  0  0
 34  6  1  0  0  0  0
 34 15  1  0  0  0  0
 34 21  1  0  0  0  0
 35  7  1  0  0  0  0
 35 14  1  0  0  0  0
 35 30  1  0  0  0  0
 35 34  1  0  0  0  0
 36 16  1  0  0  0  0
 36 19  1  0  0  0  0
 36 22  1  0  0  0  0
 36 30  1  0  0  0  0
 37 18  1  0  0  0  0
 38 19  2  0  0  0  0
 39 26  1  0  0  0  0
 40 27  1  0  0  0  0
 41 28  1  0  0  0  0
 42 29  1  0  0  0  0
 43 32  1  0  0  0  0
 44 24  1  0  0  0  0
 44 31  1  0  0  0  0
 45 25  1  0  0  0  0
 45 31  1  0  0  0  0
M  END
Download

3D MOL for NP0048379 (Momordicoside L)

Download
3D SDF for NP0048379 (Momordicoside L)

  Mrv0541 05061308472D          

 45 49  0  0  0  0            999 V2000
    0.1616    4.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747    6.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3196    5.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4264    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4239    1.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218    4.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596    1.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729    4.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665    3.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    3.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278    2.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620    5.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106    2.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135    3.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256    3.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195   -1.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377    3.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493    3.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    3.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    2.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983    2.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544    1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0513   -1.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423    2.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8635   -1.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3953   -0.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1150    0.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741    2.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029    0.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6683    5.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104    1.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817    3.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    2.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    3.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998   -2.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0574    4.4575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0544    2.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1438   -2.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2074   -0.8287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    0.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0170    6.4262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226    1.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7710   -0.3931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 13  8  2  0  0  0  0
 14 12  1  0  0  0  0
 16 15  1  0  0  0  0
 20  1  1  0  0  0  0
 20  9  1  0  0  0  0
 21 12  1  0  0  0  0
 21 20  1  0  0  0  0
 22 10  1  0  0  0  0
 23 17  2  0  0  0  0
 23 22  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 11  1  0  0  0  0
 27 25  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 24  1  0  0  0  0
 31 29  1  0  0  0  0
 32  2  1  0  0  0  0
 32  3  1  0  0  0  0
 32 13  1  0  0  0  0
 33  4  1  0  0  0  0
 33  5  1  0  0  0  0
 33 23  1  0  0  0  0
 33 26  1  0  0  0  0
 34  6  1  0  0  0  0
 34 15  1  0  0  0  0
 34 21  1  0  0  0  0
 35  7  1  0  0  0  0
 35 14  1  0  0  0  0
 35 30  1  0  0  0  0
 35 34  1  0  0  0  0
 36 16  1  0  0  0  0
 36 19  1  0  0  0  0
 36 22  1  0  0  0  0
 36 30  1  0  0  0  0
 37 18  1  0  0  0  0
 38 19  2  0  0  0  0
 39 26  1  0  0  0  0
 40 27  1  0  0  0  0
 41 28  1  0  0  0  0
 42 29  1  0  0  0  0
 43 32  1  0  0  0  0
 44 24  1  0  0  0  0
 44 31  1  0  0  0  0
 45 25  1  0  0  0  0
 45 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048379

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C\C=C\C(C)(C)O)C1CCC2(C)C3C(OC4OC(CO)C(O)C(O)C4O)C=C4C(CCC(O)C4(C)C)C3(CCC12C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H58O9/c1-20(9-8-13-32(2,3)43)21-12-14-35(7)30-24(44-31-29(42)28(41)27(40)25(18-37)45-31)17-23-22(10-11-26(39)33(23,4)5)36(30,19-38)16-15-34(21,35)6/h8,13,17,19-22,24-31,37,39-43H,9-12,14-16,18H2,1-7H3/b13-8+

> <INCHI_KEY>
BOHOBTRHAFBJOW-MDWZMJQESA-N

> <FORMULA>
C36H58O9

> <MOLECULAR_WEIGHT>
634.8403

> <EXACT_MASS>
634.408083454

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
72.02395332713846

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-14-[(4E)-6-hydroxy-6-methylhept-4-en-2-yl]-6,6,11,15-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-1-carbaldehyde

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
2.588164309333332

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.19990775535289

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210094510130975

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7932587249648492

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
171.4036

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-14-[(4E)-6-hydroxy-6-methylhept-4-en-2-yl]-6,6,11,15-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-1-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0048379 (Momordicoside L)
Download
PDB for NP0048379 (Momordicoside L)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.302   8.829   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.059  12.266   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.330  10.105   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.263   2.259   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.125   2.931   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.534   7.623   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.098   3.294   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.749   8.408   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.804   7.192   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.746   6.601   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.262   6.330   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.239   4.708   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.169   9.835   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.513   3.843   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.199   7.414   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.714   7.143   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.284   2.798   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.836  -3.359   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.230   6.872   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.279   7.403   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.667   6.187   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.754   5.424   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.277   3.975   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.768   3.069   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.829  -2.182   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.786   4.882   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.345  -2.453   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.338  -1.276   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.815   0.172   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.245   4.518   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.299   0.444   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.114  11.050   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.793   3.704   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.206   6.237   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.729   4.789   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.238   5.695   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.360  -4.808   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.707   8.321   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      11.302   4.611   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.868  -3.902   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       7.854  -1.547   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       6.807   1.350   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -1.898  11.996   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       3.776   1.892   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       3.306  -0.734   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   32                                                            
CONECT    3   32                                                            
CONECT    4   33                                                            
CONECT    5   33                                                            
CONECT    6   34                                                            
CONECT    7   35                                                            
CONECT    8    9   13                                                       
CONECT    9    8   20                                                       
CONECT   10   11   22                                                       
CONECT   11   10   26                                                       
CONECT   12   14   21                                                       
CONECT   13    8   32                                                       
CONECT   14   12   35                                                       
CONECT   15   16   34                                                       
CONECT   16   15   36                                                       
CONECT   17   23   24                                                       
CONECT   18   25   37                                                       
CONECT   19   36   38                                                       
CONECT   20    1    9   21                                                  
CONECT   21   12   20   34                                                  
CONECT   22   10   23   36                                                  
CONECT   23   17   22   33                                                  
CONECT   24   17   30   44                                                  
CONECT   25   18   27   45                                                  
CONECT   26   11   33   39                                                  
CONECT   27   25   28   40                                                  
CONECT   28   27   29   41                                                  
CONECT   29   28   31   42                                                  
CONECT   30   24   35   36                                                  
CONECT   31   29   44   45                                                  
CONECT   32    2    3   13   43                                             
CONECT   33    4    5   23   26                                             
CONECT   34    6   15   21   35                                             
CONECT   35    7   14   30   34                                             
CONECT   36   16   19   22   30                                             
CONECT   37   18                                                            
CONECT   38   19                                                            
CONECT   39   26                                                            
CONECT   40   27                                                            
CONECT   41   28                                                            
CONECT   42   29                                                            
CONECT   43   32                                                            
CONECT   44   24   31                                                       
CONECT   45   25   31                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

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3D PDB for NP0048379 (Momordicoside L)
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SMILES for NP0048379 (Momordicoside L)
CC(C\C=C\C(C)(C)O)C1CCC2(C)C3C(OC4OC(CO)C(O)C(O)C4O)C=C4C(CCC(O)C4(C)C)C3(CCC12C)C=O
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INCHI for NP0048379 (Momordicoside L)
InChI=1S/C36H58O9/c1-20(9-8-13-32(2,3)43)21-12-14-35(7)30-24(44-31-29(42)28(41)27(40)25(18-37)45-31)17-23-22(10-11-26(39)33(23,4)5)36(30,19-38)16-15-34(21,35)6/h8,13,17,19-22,24-31,37,39-43H,9-12,14-16,18H2,1-7H3/b13-8+
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SynonymsNot Available
Chemical FormulaC36H58O9
Average Mass634.8403 Da
Monoisotopic Mass634.40808 Da
IUPAC Name5-hydroxy-14-[(4E)-6-hydroxy-6-methylhept-4-en-2-yl]-6,6,11,15-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-1-carbaldehyde
Traditional Name5-hydroxy-14-[(4E)-6-hydroxy-6-methylhept-4-en-2-yl]-6,6,11,15-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-1-carbaldehyde
CAS Registry Number81348-83-6
SMILES
CC(C\C=C\C(C)(C)O)C1CCC2(C)C3C(OC4OC(CO)C(O)C(O)C4O)C=C4C(CCC(O)C4(C)C)C3(CCC12C)C=O
InChI Identifier
InChI=1S/C36H58O9/c1-20(9-8-13-32(2,3)43)21-12-14-35(7)30-24(44-31-29(42)28(41)27(40)25(18-37)45-31)17-23-22(10-11-26(39)33(23,4)5)36(30,19-38)16-15-34(21,35)6/h8,13,17,19-22,24-31,37,39-43H,9-12,14-16,18H2,1-7H3/b13-8+
InChI KeyBOHOBTRHAFBJOW-MDWZMJQESA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Momordica charantiaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cucurbitacins. These are polycyclic compounds containing the tetracyclic cucurbitane nucleus skeleton, 19-(10->9b)-abeo-10alanost-5-ene (also known as 9b-methyl-19-nor lanosta-5-ene), with a variety of oxygenation functionalities at different positions.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassCucurbitacins
Direct ParentCucurbitacins
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.2ALOGPS
logP2.59ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)-0.79ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area156.91 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity171.4 m³·mol⁻¹ChemAxon
Polarizability72.02 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0035917  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB014710  
KNApSAcK IDC00030787  
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14807338  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References