Np mrd loader

Showing NP-Card for Pisumoside B (NP0048693)

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Record Information
Version2.0
Created at2022-03-17 21:00:42 UTC
Updated at2022-03-17 21:00:43 UTC
NP-MRD IDNP0048693
Secondary Accession NumbersNone
Natural Product Identification
Common NamePisumoside B
DescriptionPisumoside B belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Pisumoside B is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, pisumoside b has been detected, but not quantified in, common pea and pulses. This could make pisumoside b a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0048693 (Pisumoside B)


  Mrv0541 05061309352D          

 48 53  0  0  0  0            999 V2000
    3.4702    1.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4489   -0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0720    1.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    2.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2664    1.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3208    0.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7976    2.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796    0.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0436    0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5098    0.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5134   -2.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8139    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    0.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8136    1.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5487   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8885    1.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8489    2.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2801   -1.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1527    2.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3154   -0.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4212    2.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4041   -0.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6192    0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9584    0.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948   -0.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3860    1.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878   -0.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4601   -0.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7096    1.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7639    0.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2894    0.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    1.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4843    1.4593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4745   -0.0149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2096   -2.8081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5803    2.4578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9763   -1.6023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1880    3.3432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0469    0.0462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7251    2.5800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6625   -0.9952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0621   -0.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4248   -1.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5478    2.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0821    0.8704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8525   -1.0985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6545    0.9315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1916    0.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16  4  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 22  1  0  0  0  0
 25 22  1  0  0  0  0
 26 21  1  0  0  0  0
 27 23  1  0  0  0  0
 29  1  1  0  0  0  0
 29  5  1  0  0  0  0
 29 16  1  0  0  0  0
 29 24  1  0  0  0  0
 30  2  1  0  0  0  0
 30  6  1  0  0  0  0
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 30 28  1  0  0  0  0
 31  8  1  0  0  0  0
 31 12  1  0  0  0  0
 31 16  1  0  0  0  0
 31 25  1  0  0  0  0
 32  7  1  0  0  0  0
 32 12  1  0  0  0  0
 32 13  1  0  0  0  0
 33  9  1  0  0  0  0
 34 10  1  0  0  0  0
 35 11  1  0  0  0  0
 36 17  1  0  0  0  0
 37 18  1  0  0  0  0
 38 19  1  0  0  0  0
 39 20  1  0  0  0  0
 40 21  1  0  0  0  0
 41 22  1  0  0  0  0
 42 25  1  0  0  0  0
 43 28  2  0  0  0  0
 44 32  1  0  0  0  0
 45 14  1  0  0  0  0
 45 26  1  0  0  0  0
 46 15  1  0  0  0  0
 46 27  1  0  0  0  0
 47 23  1  0  0  0  0
 47 26  1  0  0  0  0
 48 27  1  0  0  0  0
 48 28  1  0  0  0  0
M  END
Download

3D MOL for NP0048693 (Pisumoside B)

Download
3D SDF for NP0048693 (Pisumoside B)

  Mrv0541 05061309352D          

 48 53  0  0  0  0            999 V2000
    3.4702    1.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4489   -0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0720    1.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    2.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2664    1.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3208    0.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7976    2.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796    0.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0436    0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5098    0.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5134   -2.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8139    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    0.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8136    1.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5487   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8885    1.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8489    2.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2801   -1.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1527    2.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3154   -0.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4212    2.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4041   -0.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6192    0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9584    0.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948   -0.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3860    1.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878   -0.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4601   -0.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7096    1.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7639    0.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2894    0.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    1.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4843    1.4593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4745   -0.0149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2096   -2.8081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5803    2.4578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9763   -1.6023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1880    3.3432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0469    0.0462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7251    2.5800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6625   -0.9952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0621   -0.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4248   -1.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5478    2.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0821    0.8704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8525   -1.0985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6545    0.9315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1916    0.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16  4  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 22  1  0  0  0  0
 25 22  1  0  0  0  0
 26 21  1  0  0  0  0
 27 23  1  0  0  0  0
 29  1  1  0  0  0  0
 29  5  1  0  0  0  0
 29 16  1  0  0  0  0
 29 24  1  0  0  0  0
 30  2  1  0  0  0  0
 30  6  1  0  0  0  0
 30 24  1  0  0  0  0
 30 28  1  0  0  0  0
 31  8  1  0  0  0  0
 31 12  1  0  0  0  0
 31 16  1  0  0  0  0
 31 25  1  0  0  0  0
 32  7  1  0  0  0  0
 32 12  1  0  0  0  0
 32 13  1  0  0  0  0
 33  9  1  0  0  0  0
 34 10  1  0  0  0  0
 35 11  1  0  0  0  0
 36 17  1  0  0  0  0
 37 18  1  0  0  0  0
 38 19  1  0  0  0  0
 39 20  1  0  0  0  0
 40 21  1  0  0  0  0
 41 22  1  0  0  0  0
 42 25  1  0  0  0  0
 43 28  2  0  0  0  0
 44 32  1  0  0  0  0
 45 14  1  0  0  0  0
 45 26  1  0  0  0  0
 46 15  1  0  0  0  0
 46 27  1  0  0  0  0
 47 23  1  0  0  0  0
 47 26  1  0  0  0  0
 48 27  1  0  0  0  0
 48 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048693

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC12CCCC(C)(C1C(O)C(O)C13CC(CO)C(O)(C1)CCC23)C(=O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H52O16/c1-29-5-3-6-30(2,24(29)22(41)25(42)31-8-13(9-33)32(44,12-31)7-4-16(29)31)28(43)48-27-23(20(39)18(37)15(11-35)46-27)47-26-21(40)19(38)17(36)14(10-34)45-26/h13-27,33-42,44H,3-12H2,1-2H3

> <INCHI_KEY>
YOTRDVISFUJMJN-UHFFFAOYSA-N

> <FORMULA>
C32H52O16

> <MOLECULAR_WEIGHT>
692.7457

> <EXACT_MASS>
692.325535616

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
71.05057111026726

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 2,3,13-trihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate

> <ALOGPS_LOGP>
-1.67

> <JCHEM_LOGP>
-3.7435634923333323

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.655872617496396

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.074323324867809

> <JCHEM_PKA_STRONGEST_BASIC>
-3.036691450252672

> <JCHEM_POLAR_SURFACE_AREA>
276.52

> <JCHEM_REFRACTIVITY>
158.66560000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 2,3,13-trihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0048693 (Pisumoside B)
Download
PDB for NP0048693 (Pisumoside B)
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       6.478   3.703   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.305  -0.995   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.468   3.033   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.934   4.182   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.964   3.365   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.932   1.565   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.356   4.479   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.762   0.670   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.081   1.541   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.618   1.511   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.025  -4.415   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.386   2.379   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.599   1.802   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.319   2.337   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.091  -2.877   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.392   2.605   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.385   3.876   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.456  -2.165   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.085   4.702   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.522  -0.626   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.720   3.990   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.354  -0.395   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.223   0.200   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.389   0.760   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.844  -0.084   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.654   2.451   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.857  -0.512   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.192  -0.398   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.925   2.229   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.893   0.428   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.274   1.385   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.310   3.248   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.904   2.724   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      19.552  -0.028   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      15.325  -5.242   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      19.750   4.588   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      16.756  -2.991   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      17.151   6.241   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      16.888   0.086   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      14.420   4.816   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       6.837  -1.858   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       3.849  -1.260   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      10.126  -1.936   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.023   4.093   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      16.953   1.625   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      12.791  -2.051   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      14.288   1.739   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      11.558   0.314   0.000  0.00  0.00           O+0
CONECT    1   29                                                            
CONECT    2   30                                                            
CONECT    3    5    6                                                       
CONECT    4    7   16                                                       
CONECT    5    3   29                                                       
CONECT    6    3   30                                                       
CONECT    7    4   32                                                       
CONECT    8   13   31                                                       
CONECT    9   13   33                                                       
CONECT   10   14   34                                                       
CONECT   11   15   35                                                       
CONECT   12   31   32                                                       
CONECT   13    8    9   32                                                  
CONECT   14   10   17   45                                                  
CONECT   15   11   18   46                                                  
CONECT   16    4   29   31                                                  
CONECT   17   14   19   36                                                  
CONECT   18   15   20   37                                                  
CONECT   19   17   21   38                                                  
CONECT   20   18   23   39                                                  
CONECT   21   19   26   40                                                  
CONECT   22   24   25   41                                                  
CONECT   23   20   27   47                                                  
CONECT   24   22   29   30                                                  
CONECT   25   22   31   42                                                  
CONECT   26   21   45   47                                                  
CONECT   27   23   46   48                                                  
CONECT   28   30   43   48                                                  
CONECT   29    1    5   16   24                                             
CONECT   30    2    6   24   28                                             
CONECT   31    8   12   16   25                                             
CONECT   32    7   12   13   44                                             
CONECT   33    9                                                            
CONECT   34   10                                                            
CONECT   35   11                                                            
CONECT   36   17                                                            
CONECT   37   18                                                            
CONECT   38   19                                                            
CONECT   39   20                                                            
CONECT   40   21                                                            
CONECT   41   22                                                            
CONECT   42   25                                                            
CONECT   43   28                                                            
CONECT   44   32                                                            
CONECT   45   14   26                                                       
CONECT   46   15   27                                                       
CONECT   47   23   26                                                       
CONECT   48   27   28                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

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3D PDB for NP0048693 (Pisumoside B)
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SMILES for NP0048693 (Pisumoside B)
CC12CCCC(C)(C1C(O)C(O)C13CC(CO)C(O)(C1)CCC23)C(=O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O
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INCHI for NP0048693 (Pisumoside B)
InChI=1S/C32H52O16/c1-29-5-3-6-30(2,24(29)22(41)25(42)31-8-13(9-33)32(44,12-31)7-4-16(29)31)28(43)48-27-23(20(39)18(37)15(11-35)46-27)47-26-21(40)19(38)17(36)14(10-34)45-26/h13-27,33-42,44H,3-12H2,1-2H3
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View in JSmol
Synonyms
ValueSource
(-)-Pisumoside bHMDB
4,5-Dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 2,3,13-trihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acidGenerator
Chemical FormulaC32H52O16
Average Mass692.7457 Da
Monoisotopic Mass692.32554 Da
IUPAC Name4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 2,3,13-trihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate
Traditional Name4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 2,3,13-trihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate
CAS Registry Number333334-43-3
SMILES
CC12CCCC(C)(C1C(O)C(O)C13CC(CO)C(O)(C1)CCC23)C(=O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C32H52O16/c1-29-5-3-6-30(2,24(29)22(41)25(42)31-8-13(9-33)32(44,12-31)7-4-16(29)31)28(43)48-27-23(20(39)18(37)15(11-35)46-27)47-26-21(40)19(38)17(36)14(10-34)45-26/h13-27,33-42,44H,3-12H2,1-2H3
InChI KeyYOTRDVISFUJMJN-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Pisum sativumFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentDiterpene 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
logP-1.7ALOGPS
logP-3.7ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)12.07ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area276.52 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity158.67 m³·mol⁻¹ChemAxon
Polarizability71.05 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0037125  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016119  
KNApSAcK IDC00033309  
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85245998  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References