Np mrd loader

Showing NP-Card for Momordicoside K (NP0048503)

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Record Information
Version2.0
Created at2022-03-17 20:57:29 UTC
Updated at2022-03-17 20:57:29 UTC
NP-MRD IDNP0048503
Secondary Accession NumbersNone
Natural Product Identification
Common NameMomordicoside K
DescriptionMomordicoside K belongs to the class of organic compounds known as triterpene glycosides. These are triterpenoids in which an isoprene unit is glycosylated. Momordicoside K is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, momordicoside K has been detected, but not quantified in, bitter gourds and fruits. This could make momordicoside K a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0048503 (Momordicoside K)


  Mrv0541 05061309082D          

 46 50  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
   -2.3196    5.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0170    6.4262    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
   -1.8638    7.3353    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
   -2.1747    6.5711    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
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 14  9  2  0  0  0  0
 15 13  1  0  0  0  0
 17 16  1  0  0  0  0
 21  1  1  0  0  0  0
 21 10  1  0  0  0  0
 22 13  1  0  0  0  0
 22 21  1  0  0  0  0
 23 11  1  0  0  0  0
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 31 25  1  0  0  0  0
 32 30  1  0  0  0  0
 33  2  1  0  0  0  0
 33  3  1  0  0  0  0
 33 14  1  0  0  0  0
 34  4  1  0  0  0  0
 34  5  1  0  0  0  0
 34 24  1  0  0  0  0
 34 27  1  0  0  0  0
 35  6  1  0  0  0  0
 35 16  1  0  0  0  0
 35 22  1  0  0  0  0
 36  7  1  0  0  0  0
 36 15  1  0  0  0  0
 36 31  1  0  0  0  0
 36 35  1  0  0  0  0
 37 17  1  0  0  0  0
 37 20  1  0  0  0  0
 37 23  1  0  0  0  0
 37 31  1  0  0  0  0
 38 19  1  0  0  0  0
 39 20  2  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 30  1  0  0  0  0
 44  8  1  0  0  0  0
 44 33  1  0  0  0  0
 45 25  1  0  0  0  0
 45 32  1  0  0  0  0
 46 26  1  0  0  0  0
 46 32  1  0  0  0  0
M  END
Download

3D MOL for NP0048503 (Momordicoside K)

Download
3D SDF for NP0048503 (Momordicoside K)

  Mrv0541 05061309082D          

 46 50  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
   -2.3196    5.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0170    6.4262    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
   -1.8638    7.3353    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
   -2.1747    6.5711    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
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 14  9  2  0  0  0  0
 15 13  1  0  0  0  0
 17 16  1  0  0  0  0
 21  1  1  0  0  0  0
 21 10  1  0  0  0  0
 22 13  1  0  0  0  0
 22 21  1  0  0  0  0
 23 11  1  0  0  0  0
 24 18  2  0  0  0  0
 24 23  1  0  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
 27 12  1  0  0  0  0
 28 26  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 25  1  0  0  0  0
 32 30  1  0  0  0  0
 33  2  1  0  0  0  0
 33  3  1  0  0  0  0
 33 14  1  0  0  0  0
 34  4  1  0  0  0  0
 34  5  1  0  0  0  0
 34 24  1  0  0  0  0
 34 27  1  0  0  0  0
 35  6  1  0  0  0  0
 35 16  1  0  0  0  0
 35 22  1  0  0  0  0
 36  7  1  0  0  0  0
 36 15  1  0  0  0  0
 36 31  1  0  0  0  0
 36 35  1  0  0  0  0
 37 17  1  0  0  0  0
 37 20  1  0  0  0  0
 37 23  1  0  0  0  0
 37 31  1  0  0  0  0
 38 19  1  0  0  0  0
 39 20  2  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 30  1  0  0  0  0
 44  8  1  0  0  0  0
 44 33  1  0  0  0  0
 45 25  1  0  0  0  0
 45 32  1  0  0  0  0
 46 26  1  0  0  0  0
 46 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048503

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(C)(C)\C=C\CC(C)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/C37H60O9/c1-21(10-9-14-33(2,3)44-8)22-13-15-36(7)31-25(45-32-30(43)29(42)28(41)26(19-38)46-32)18-24-23(11-12-27(40)34(24,4)5)37(31,20-39)17-16-35(22,36)6/h9,14,18,20-23,25-32,38,40-43H,10-13,15-17,19H2,1-8H3/b14-9+

> <INCHI_KEY>
HPSVQEWDZSDXRG-NTEUORMPSA-N

> <FORMULA>
C37H60O9

> <MOLECULAR_WEIGHT>
648.8669

> <EXACT_MASS>
648.423733518

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
74.12406832191063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-14-[(4E)-6-methoxy-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>
4.11

> <JCHEM_LOGP>
3.2312908129999993

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.19990775535289

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.21009451013097

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8700848074603121

> <JCHEM_POLAR_SURFACE_AREA>
145.91

> <JCHEM_REFRACTIVITY>
176.1548

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-14-[(4E)-6-methoxy-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 NP0048503 (Momordicoside K)
Download
PDB for NP0048503 (Momordicoside K)
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      -4.330  10.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.898  11.996   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      -3.479  13.693   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.749   8.408   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.804   7.192   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.746   6.601   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.262   6.330   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.239   4.708   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.169   9.835   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.513   3.843   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.199   7.414   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.714   7.143   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.284   2.798   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.836  -3.359   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.230   6.872   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.279   7.403   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.667   6.187   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.754   5.424   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.277   3.975   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.768   3.069   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.829  -2.182   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.786   4.882   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.345  -2.453   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.338  -1.276   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.815   0.172   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.245   4.518   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.299   0.444   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.114  11.050   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.793   3.704   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.206   6.237   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.729   4.789   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.238   5.695   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.360  -4.808   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       5.707   8.321   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      11.302   4.611   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       5.868  -3.902   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       7.854  -1.547   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       6.807   1.350   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -4.059  12.266   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       3.776   1.892   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       3.306  -0.734   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   33                                                            
CONECT    3   33                                                            
CONECT    4   34                                                            
CONECT    5   34                                                            
CONECT    6   35                                                            
CONECT    7   36                                                            
CONECT    8   44                                                            
CONECT    9   10   14                                                       
CONECT   10    9   21                                                       
CONECT   11   12   23                                                       
CONECT   12   11   27                                                       
CONECT   13   15   22                                                       
CONECT   14    9   33                                                       
CONECT   15   13   36                                                       
CONECT   16   17   35                                                       
CONECT   17   16   37                                                       
CONECT   18   24   25                                                       
CONECT   19   26   38                                                       
CONECT   20   37   39                                                       
CONECT   21    1   10   22                                                  
CONECT   22   13   21   35                                                  
CONECT   23   11   24   37                                                  
CONECT   24   18   23   34                                                  
CONECT   25   18   31   45                                                  
CONECT   26   19   28   46                                                  
CONECT   27   12   34   40                                                  
CONECT   28   26   29   41                                                  
CONECT   29   28   30   42                                                  
CONECT   30   29   32   43                                                  
CONECT   31   25   36   37                                                  
CONECT   32   30   45   46                                                  
CONECT   33    2    3   14   44                                             
CONECT   34    4    5   24   27                                             
CONECT   35    6   16   22   36                                             
CONECT   36    7   15   31   35                                             
CONECT   37   17   20   23   31                                             
CONECT   38   19                                                            
CONECT   39   20                                                            
CONECT   40   27                                                            
CONECT   41   28                                                            
CONECT   42   29                                                            
CONECT   43   30                                                            
CONECT   44    8   33                                                       
CONECT   45   25   32                                                       
CONECT   46   26   32                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

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3D PDB for NP0048503 (Momordicoside K)
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SMILES for NP0048503 (Momordicoside K)
COC(C)(C)\C=C\CC(C)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 NP0048503 (Momordicoside K)
InChI=1S/C37H60O9/c1-21(10-9-14-33(2,3)44-8)22-13-15-36(7)31-25(45-32-30(43)29(42)28(41)26(19-38)46-32)18-24-23(11-12-27(40)34(24,4)5)37(31,20-39)17-16-35(22,36)6/h9,14,18,20-23,25-32,38,40-43H,10-13,15-17,19H2,1-8H3/b14-9+
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SynonymsNot Available
Chemical FormulaC37H60O9
Average Mass648.8669 Da
Monoisotopic Mass648.42373 Da
IUPAC Name5-hydroxy-14-[(4E)-6-methoxy-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-methoxy-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 Number81348-84-7
SMILES
COC(C)(C)\C=C\CC(C)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/C37H60O9/c1-21(10-9-14-33(2,3)44-8)22-13-15-36(7)31-25(45-32-30(43)29(42)28(41)26(19-38)46-32)18-24-23(11-12-27(40)34(24,4)5)37(31,20-39)17-16-35(22,36)6/h9,14,18,20-23,25-32,38,40-43H,10-13,15-17,19H2,1-8H3/b14-9+
InChI KeyHPSVQEWDZSDXRG-NTEUORMPSA-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 triterpene glycosides. These are triterpenoids in which an isoprene unit is glycosylated.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentTriterpene glycosides
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
logP4.11ALOGPS
logP3.23ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)-0.87ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area145.91 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity176.15 m³·mol⁻¹ChemAxon
Polarizability74.12 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0036430  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015317  
KNApSAcK IDC00030786  
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751990  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References