Np mrd loader

Showing NP-Card for bethoside B (NP0038004)

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Record Information
Version2.0
Created at2021-06-20 20:48:06 UTC
Updated at2021-06-30 00:10:32 UTC
NP-MRD IDNP0038004
Secondary Accession NumbersNone
Natural Product Identification
Common Namebethoside B
Provided ByJEOL DatabaseJEOL Logo
Description bethoside B is found in Beta vulgaris and Trillium erectum (Beth root). bethoside B was first documented in 2009 (Hayes, P. Y., et al.).
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0038004 (bethoside B)


  Mrv1652306202122483D          

140146  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0038004 (bethoside B)

     RDKit          3D

140146  0  0  0  0  0  0  0  0999 V2000
   -3.1864    1.3831    3.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2201    5.2206    0.1761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2474    5.6200   -0.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1464    9.9552   -3.0912 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4617    5.3505    0.7181 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.2692    6.5355    0.1788 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.4262    7.8073    0.1554 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1918    8.8641   -0.4456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8844    0.2621    1.1115 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.3642   -6.2095    2.7362 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2328   -7.2513    3.2002 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3204   -8.3577    2.2943 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0582   -9.0012    2.1373 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6693  -11.6505   -0.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0038004 (bethoside B)


  Mrv1652306202122483D          

140146  0  0  0  0            999 V2000
   -3.1864    1.3831    3.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6194    1.5600    1.6055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7706    1.9765    0.6303 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2468    2.2459   -0.6707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6258    3.1850    1.0620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8715    4.4900    1.3684 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2201    5.2206    0.1761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2474    5.6200   -0.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4577    6.4546    0.6964 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8469    7.1477   -0.3946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9732    8.1858    0.0603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7208    9.3059    0.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0038004

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])C([H])([H])C3=C([H])C([H])([H])[C@]4([H])[C@]5([H])C([H])([H])[C@]([H])(O[H])[C@]([H])([C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4([H])[C@@]3(C([H])([H])[H])C([H])([H])C2([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C45H76O19/c1-19(18-59-43-40(37(56)34(53)30(17-48)63-43)64-42-39(58)36(55)33(52)29(16-47)62-42)5-8-26(49)20(2)31-27(50)14-25-23-7-6-21-13-22(9-11-44(21,3)24(23)10-12-45(25,31)4)60-41-38(57)35(54)32(51)28(15-46)61-41/h6,19-20,22-43,46-58H,5,7-18H2,1-4H3/t19-,20-,22+,23+,24-,25+,26-,27+,28-,29-,30-,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41-,42+,43-,44+,45+/m1/s1

> <INCHI_KEY>
UWLNBLGKHOIWEU-HXAFXBIFSA-N

> <FORMULA>
C45H76O19

> <MOLECULAR_WEIGHT>
921.084

> <EXACT_MASS>
920.498080227

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
99.67521786727112

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-{[(2R,5R,6S)-5-hydroxy-6-[(1R,2R,5S,10R,11S,13S,14R,15S)-13-hydroxy-2,15-dimethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-methylheptyl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.95

> <JCHEM_LOGP>
-2.1758723869999987

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.31341134289595

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.847384131965876

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775346959764

> <JCHEM_POLAR_SURFACE_AREA>
318.37

> <JCHEM_REFRACTIVITY>
222.8931000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-{[(2R,5R,6S)-5-hydroxy-6-[(1R,2R,5S,10R,11S,13S,14R,15S)-13-hydroxy-2,15-dimethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-methylheptyl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0038004 (bethoside B)

     RDKit          3D

140146  0  0  0  0  0  0  0  0999 V2000
   -3.1864    1.3831    3.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6194    1.5600    1.6055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7706    1.9765    0.6303 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2468    2.2459   -0.6707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6258    3.1850    1.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8715    4.4900    1.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2201    5.2206    0.1761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2474    5.6200   -0.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4577    6.4546    0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8469    7.1477   -0.3946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9732    8.1858    0.0603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7208    9.3059    0.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4891   10.0175   -0.4362 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9710    9.6205   -0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7911   10.5276   -1.1332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9266    9.9183   -1.8608 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3571   11.0359   -2.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    9.8699   -1.7661 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1464    9.9552   -3.0912 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0111    8.5611   -1.0887 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3593    8.7587   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1257    7.5411   -0.6206 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4118    6.4681   -0.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1387    5.2275   -0.0532 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2313    4.1326    0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156    4.3858    1.8928 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    5.3505    0.7181 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2495    4.1634    0.5739 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2692    6.5355    0.1788 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4372    6.7249    0.9944 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4262    7.8073    0.1554 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1918    8.8641   -0.4456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8844    0.2621    1.1115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1685    0.3786   -0.2780 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7152    1.6962   -0.5543 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0503   -0.5563   -0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1559   -1.3786    1.0063 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9882   -2.2659    1.5194 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4215   -1.8240    1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -2.8270    1.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1063   -3.7247    2.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0478   -4.8642    3.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3642   -6.2095    2.7362 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2328   -7.2513    3.2002 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3204   -8.3577    2.2943 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0582   -9.0012    2.1373 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1233  -10.1134    1.2350 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7109  -10.6788    1.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6693  -11.6505   -0.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0762  -11.1885    1.7843 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1854  -12.2966    0.8836 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4582  -10.5751    2.0134 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3087  -11.5564    2.6260 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3500   -9.3340    2.8951 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6482   -8.7301    3.0073 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0111   -6.3192    3.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0944   -5.1179    3.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7642   -3.7513    3.4738 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0201   -3.6136    4.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8717   -2.5339    3.0401 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6071   -2.5743    3.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3148   -1.2170    3.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7750   -0.3904    2.0233 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2202    0.6885    2.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6778    2.2908    3.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9167    0.5682    3.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4046    1.1780    3.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8819    2.3712    1.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4449    1.1175    0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0071    2.4089   -1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3777    3.3821    0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2024    2.9100    1.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5892    5.1765    1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1088    4.2967    2.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4828    4.5682   -0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0329    6.2515   -0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7775    6.1730   -1.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7230    4.7425   -1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401    7.1344    1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6852    6.1240    1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3952    7.8226    0.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4461   11.0719   -0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3331    9.5948    0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1204    8.6194   -0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2633   10.8667   -1.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2926    9.0222   -2.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7273   11.0685   -3.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0277   10.7464   -1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1148    9.9166   -2.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0317    7.7654   -1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3452    7.3167   -1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3392    4.9636   -1.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7093    3.1511    0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2848    4.1163   -0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    3.6404    2.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2796    5.4971    1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1045    4.3758    1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6486    6.3095   -0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8109    7.5835    0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2049    8.1273    1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5911    9.6349   -0.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6647   -0.5052    0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8490    0.0738   -1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371    2.2012   -0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9860    0.0125   -0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0741   -1.1962   -1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9576   -2.0952    0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8486   -3.2224    0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5597   -1.7720    0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6448   -0.8333    1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3710   -2.8556    1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9677   -4.8011    2.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3857   -4.8180    4.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -6.2882    1.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6809   -7.9786    1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4846   -9.7686    0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0157   -9.8737    0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3342  -11.1330    1.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502  -12.2330    0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6953  -11.5844    2.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9507  -12.8141    1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9325  -10.3301    1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1037  -11.0615    2.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0550   -9.6240    3.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1723   -6.4400    4.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0628    0.2735    3.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0038004 (bethoside B)

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.186   1.383   3.022  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.619   1.560   1.605  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.771   1.976   0.630  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.247   2.246  -0.671  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.626   3.185   1.062  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.872   4.490   1.368  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.220   5.221   0.176  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.247   5.620  -0.888  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.458   6.455   0.696  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.847   7.148  -0.395  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.973   8.186   0.060  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.721   9.306   0.542  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.489  10.018  -0.436  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.971   9.620  -0.399  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.791  10.528  -1.133  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.927   9.918  -1.861  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.357  11.036  -2.647  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.409   9.870  -1.766  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.146   9.955  -3.091  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.011   8.561  -1.089  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.359   8.759  -0.601  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.126   7.541  -0.621  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.412   6.468  -0.028  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.139   5.228  -0.053  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.231   4.133   0.522  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.916   4.386   1.893  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.462   5.351   0.718  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.250   4.163   0.574  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.269   6.535   0.179  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.437   6.725   0.994  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.426   7.807   0.155  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.192   8.864  -0.446  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.884   0.262   1.111  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.169   0.379  -0.278  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.715   1.696  -0.554  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.050  -0.556  -0.253  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.156  -1.379   1.006  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.988  -2.266   1.519  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.422  -1.824   1.209  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.402  -2.827   1.758  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.106  -3.725   2.720  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.048  -4.864   3.030  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.364  -6.210   2.736  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.233  -7.251   3.200  0.00  0.00           O+0
HETATM   45  C   UNK     0       4.320  -8.358   2.294  0.00  0.00           C+0
HETATM   46  O   UNK     0       3.058  -9.001   2.137  0.00  0.00           O+0
HETATM   47  C   UNK     0       3.123 -10.113   1.235  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.711 -10.679   1.033  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.669 -11.650  -0.007  0.00  0.00           O+0
HETATM   50  C   UNK     0       4.076 -11.188   1.784  0.00  0.00           C+0
HETATM   51  O   UNK     0       4.185 -12.297   0.884  0.00  0.00           O+0
HETATM   52  C   UNK     0       5.458 -10.575   2.013  0.00  0.00           C+0
HETATM   53  O   UNK     0       6.309 -11.556   2.626  0.00  0.00           O+0
HETATM   54  C   UNK     0       5.350  -9.334   2.895  0.00  0.00           C+0
HETATM   55  O   UNK     0       6.648  -8.730   3.007  0.00  0.00           O+0
HETATM   56  C   UNK     0       2.011  -6.319   3.454  0.00  0.00           C+0
HETATM   57  C   UNK     0       1.094  -5.118   3.181  0.00  0.00           C+0
HETATM   58  C   UNK     0       1.764  -3.751   3.474  0.00  0.00           C+0
HETATM   59  C   UNK     0       2.020  -3.614   4.998  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.872  -2.534   3.040  0.00  0.00           C+0
HETATM   61  C   UNK     0      -0.607  -2.574   3.454  0.00  0.00           C+0
HETATM   62  C   UNK     0      -1.315  -1.217   3.224  0.00  0.00           C+0
HETATM   63  C   UNK     0      -0.775  -0.390   2.023  0.00  0.00           C+0
HETATM   64  C   UNK     0       0.220   0.689   2.513  0.00  0.00           C+0
HETATM   65  H   UNK     0      -3.678   2.291   3.383  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.917   0.568   3.056  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.405   1.178   3.754  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.882   2.371   1.633  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.445   1.117   0.519  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.007   2.409  -1.260  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.378   3.382   0.289  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.202   2.910   1.953  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.589   5.176   1.838  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.109   4.297   2.131  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.483   4.568  -0.305  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.033   6.252  -0.460  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.777   6.173  -1.708  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.723   4.742  -1.335  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.140   7.134   1.220  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.685   6.124   1.401  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.395   7.823   0.917  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.446  11.072  -0.132  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.333   9.595   0.634  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.120   8.619  -0.812  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.263  10.867  -1.886  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.293   9.022  -2.377  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.727  11.069  -3.398  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.028  10.746  -1.227  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.115   9.917  -2.981  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.032   7.765  -1.847  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.345   7.317  -1.673  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.339   4.964  -1.100  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.709   3.151   0.450  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.285   4.116  -0.027  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.358   3.640   2.176  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.280   5.497   1.790  0.00  0.00           H+0
HETATM   97  H   UNK     0       5.104   4.376   1.000  0.00  0.00           H+0
HETATM   98  H   UNK     0       4.649   6.309  -0.826  0.00  0.00           H+0
HETATM   99  H   UNK     0       5.811   7.583   0.710  0.00  0.00           H+0
HETATM  100  H   UNK     0       3.205   8.127   1.181  0.00  0.00           H+0
HETATM  101  H   UNK     0       3.591   9.635  -0.468  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.665  -0.505   0.985  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.849   0.074  -1.082  0.00  0.00           H+0
HETATM  104  H   UNK     0      -1.537   2.201  -0.746  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.986   0.013  -0.236  0.00  0.00           H+0
HETATM  106  H   UNK     0       0.074  -1.196  -1.142  0.00  0.00           H+0
HETATM  107  H   UNK     0      -0.958  -2.095   0.752  0.00  0.00           H+0
HETATM  108  H   UNK     0       0.849  -3.222   0.992  0.00  0.00           H+0
HETATM  109  H   UNK     0       2.560  -1.772   0.123  0.00  0.00           H+0
HETATM  110  H   UNK     0       2.645  -0.833   1.618  0.00  0.00           H+0
HETATM  111  H   UNK     0       4.371  -2.856   1.263  0.00  0.00           H+0
HETATM  112  H   UNK     0       4.968  -4.801   2.434  0.00  0.00           H+0
HETATM  113  H   UNK     0       4.386  -4.818   4.071  0.00  0.00           H+0
HETATM  114  H   UNK     0       3.208  -6.288   1.651  0.00  0.00           H+0
HETATM  115  H   UNK     0       4.681  -7.979   1.328  0.00  0.00           H+0
HETATM  116  H   UNK     0       3.485  -9.769   0.256  0.00  0.00           H+0
HETATM  117  H   UNK     0       1.016  -9.874   0.772  0.00  0.00           H+0
HETATM  118  H   UNK     0       1.334 -11.133   1.956  0.00  0.00           H+0
HETATM  119  H   UNK     0       2.450 -12.233   0.115  0.00  0.00           H+0
HETATM  120  H   UNK     0       3.695 -11.584   2.734  0.00  0.00           H+0
HETATM  121  H   UNK     0       4.951 -12.814   1.214  0.00  0.00           H+0
HETATM  122  H   UNK     0       5.933 -10.330   1.055  0.00  0.00           H+0
HETATM  123  H   UNK     0       7.104 -11.062   2.913  0.00  0.00           H+0
HETATM  124  H   UNK     0       5.055  -9.624   3.911  0.00  0.00           H+0
HETATM  125  H   UNK     0       6.497  -7.888   3.484  0.00  0.00           H+0
HETATM  126  H   UNK     0       2.172  -6.440   4.532  0.00  0.00           H+0
HETATM  127  H   UNK     0       1.497  -7.236   3.142  0.00  0.00           H+0
HETATM  128  H   UNK     0       0.777  -5.166   2.132  0.00  0.00           H+0
HETATM  129  H   UNK     0       0.186  -5.234   3.784  0.00  0.00           H+0
HETATM  130  H   UNK     0       1.084  -3.641   5.564  0.00  0.00           H+0
HETATM  131  H   UNK     0       2.650  -4.412   5.402  0.00  0.00           H+0
HETATM  132  H   UNK     0       2.523  -2.667   5.230  0.00  0.00           H+0
HETATM  133  H   UNK     0       1.302  -1.670   3.562  0.00  0.00           H+0
HETATM  134  H   UNK     0      -1.131  -3.347   2.876  0.00  0.00           H+0
HETATM  135  H   UNK     0      -0.721  -2.848   4.508  0.00  0.00           H+0
HETATM  136  H   UNK     0      -1.220  -0.634   4.148  0.00  0.00           H+0
HETATM  137  H   UNK     0      -2.385  -1.421   3.103  0.00  0.00           H+0
HETATM  138  H   UNK     0       0.645   1.267   1.689  0.00  0.00           H+0
HETATM  139  H   UNK     0      -0.263   1.402   3.186  0.00  0.00           H+0
HETATM  140  H   UNK     0       1.063   0.274   3.066  0.00  0.00           H+0
CONECT    1    2   65   66   67                                             
CONECT    2    3   33    1   68                                             
CONECT    3    4    2    5   69                                             
CONECT    4    3   70                                                       
CONECT    5    6    3   71   72                                             
CONECT    6    5    7   73   74                                             
CONECT    7    6    9    8   75                                             
CONECT    8    7   76   77   78                                             
CONECT    9    7   10   79   80                                             
CONECT   10    9   11                                                       
CONECT   11   20   12   10   81                                             
CONECT   12   13   11                                                       
CONECT   13   16   12   14   82                                             
CONECT   14   15   13   83   84                                             
CONECT   15   14   85                                                       
CONECT   16   18   13   17   86                                             
CONECT   17   16   87                                                       
CONECT   18   20   16   19   88                                             
CONECT   19   18   89                                                       
CONECT   20   11   18   21   90                                             
CONECT   21   20   22                                                       
CONECT   22   31   23   21   91                                             
CONECT   23   24   22                                                       
CONECT   24   27   23   25   92                                             
CONECT   25   26   24   93   94                                             
CONECT   26   25   95                                                       
CONECT   27   29   24   28   96                                             
CONECT   28   27   97                                                       
CONECT   29   31   27   30   98                                             
CONECT   30   29   99                                                       
CONECT   31   22   29   32  100                                             
CONECT   32   31  101                                                       
CONECT   33   63   34    2  102                                             
CONECT   34   36   33   35  103                                             
CONECT   35   34  104                                                       
CONECT   36   37   34  105  106                                             
CONECT   37   63   36  107   38                                             
CONECT   38   39   60   37  108                                             
CONECT   39   40   38  109  110                                             
CONECT   40   41   39  111                                                  
CONECT   41   40   42   58                                                  
CONECT   42   43   41  112  113                                             
CONECT   43   56   42   44  114                                             
CONECT   44   45   43                                                       
CONECT   45   44   54   46  115                                             
CONECT   46   45   47                                                       
CONECT   47   46   50   48  116                                             
CONECT   48   49   47  117  118                                             
CONECT   49   48  119                                                       
CONECT   50   47   52   51  120                                             
CONECT   51   50  121                                                       
CONECT   52   54   50   53  122                                             
CONECT   53   52  123                                                       
CONECT   54   55   52   45  124                                             
CONECT   55   54  125                                                       
CONECT   56   43   57  126  127                                             
CONECT   57   56   58  128  129                                             
CONECT   58   59   60   57   41                                             
CONECT   59   58  130  131  132                                             
CONECT   60   58   38   61  133                                             
CONECT   61   62   60  134  135                                             
CONECT   62   63   61  136  137                                             
CONECT   63   62   37   33   64                                             
CONECT   64   63  138  139  140                                             
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    1                                                            
CONECT   68    2                                                            
CONECT   69    3                                                            
CONECT   70    4                                                            
CONECT   71    5                                                            
CONECT   72    5                                                            
CONECT   73    6                                                            
CONECT   74    6                                                            
CONECT   75    7                                                            
CONECT   76    8                                                            
CONECT   77    8                                                            
CONECT   78    8                                                            
CONECT   79    9                                                            
CONECT   80    9                                                            
CONECT   81   11                                                            
CONECT   82   13                                                            
CONECT   83   14                                                            
CONECT   84   14                                                            
CONECT   85   15                                                            
CONECT   86   16                                                            
CONECT   87   17                                                            
CONECT   88   18                                                            
CONECT   89   19                                                            
CONECT   90   20                                                            
CONECT   91   22                                                            
CONECT   92   24                                                            
CONECT   93   25                                                            
CONECT   94   25                                                            
CONECT   95   26                                                            
CONECT   96   27                                                            
CONECT   97   28                                                            
CONECT   98   29                                                            
CONECT   99   30                                                            
CONECT  100   31                                                            
CONECT  101   32                                                            
CONECT  102   33                                                            
CONECT  103   34                                                            
CONECT  104   35                                                            
CONECT  105   36                                                            
CONECT  106   36                                                            
CONECT  107   37                                                            
CONECT  108   38                                                            
CONECT  109   39                                                            
CONECT  110   39                                                            
CONECT  111   40                                                            
CONECT  112   42                                                            
CONECT  113   42                                                            
CONECT  114   43                                                            
CONECT  115   45                                                            
CONECT  116   47                                                            
CONECT  117   48                                                            
CONECT  118   48                                                            
CONECT  119   49                                                            
CONECT  120   50                                                            
CONECT  121   51                                                            
CONECT  122   52                                                            
CONECT  123   53                                                            
CONECT  124   54                                                            
CONECT  125   55                                                            
CONECT  126   56                                                            
CONECT  127   56                                                            
CONECT  128   57                                                            
CONECT  129   57                                                            
CONECT  130   59                                                            
CONECT  131   59                                                            
CONECT  132   59                                                            
CONECT  133   60                                                            
CONECT  134   61                                                            
CONECT  135   61                                                            
CONECT  136   62                                                            
CONECT  137   62                                                            
CONECT  138   64                                                            
CONECT  139   64                                                            
CONECT  140   64                                                            
MASTER        0    0    0    0    0    0    0    0  140    0  292    0
END
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3D PDB for NP0038004 (bethoside B)

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SMILES for NP0038004 (bethoside B)
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])C([H])([H])C3=C([H])C([H])([H])[C@]4([H])[C@]5([H])C([H])([H])[C@]([H])(O[H])[C@]([H])([C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4([H])[C@@]3(C([H])([H])[H])C([H])([H])C2([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
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INCHI for NP0038004 (bethoside B)
InChI=1S/C45H76O19/c1-19(18-59-43-40(37(56)34(53)30(17-48)63-43)64-42-39(58)36(55)33(52)29(16-47)62-42)5-8-26(49)20(2)31-27(50)14-25-23-7-6-21-13-22(9-11-44(21,3)24(23)10-12-45(25,31)4)60-41-38(57)35(54)32(51)28(15-46)61-41/h6,19-20,22-43,46-58H,5,7-18H2,1-4H3/t19-,20-,22+,23+,24-,25+,26-,27+,28-,29-,30-,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41-,42+,43-,44+,45+/m1/s1
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SynonymsNot Available
Chemical FormulaC45H76O19
Average Mass921.0840 Da
Monoisotopic Mass920.49808 Da
IUPAC Name(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-{[(2R,5R,6S)-5-hydroxy-6-[(1R,2R,5S,10R,11S,13S,14R,15S)-13-hydroxy-2,15-dimethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-methylheptyl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-{[(2R,5R,6S)-5-hydroxy-6-[(1R,2R,5S,10R,11S,13S,14R,15S)-13-hydroxy-2,15-dimethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-methylheptyl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])C([H])([H])C3=C([H])C([H])([H])[C@]4([H])[C@]5([H])C([H])([H])[C@]([H])(O[H])[C@]([H])([C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4([H])[C@@]3(C([H])([H])[H])C([H])([H])C2([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
InChI Identifier
InChI=1S/C45H76O19/c1-19(18-59-43-40(37(56)34(53)30(17-48)63-43)64-42-39(58)36(55)33(52)29(16-47)62-42)5-8-26(49)20(2)31-27(50)14-25-23-7-6-21-13-22(9-11-44(21,3)24(23)10-12-45(25,31)4)60-41-38(57)35(54)32(51)28(15-46)61-41/h6,19-20,22-43,46-58H,5,7-18H2,1-4H3/t19-,20-,22+,23+,24-,25+,26-,27+,28-,29-,30-,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41-,42+,43-,44+,45+/m1/s1
InChI KeyUWLNBLGKHOIWEU-HXAFXBIFSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Beta vulgarisPlant
Trillium erectumJEOL database
    • Hayes, P. Y., et al, Phytochemistry 70, 105 (2009)
Chemical Taxonomy
ClassificationNot classified
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-0.95ALOGPS
logP-2.2ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)11.85ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area318.37 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity222.89 m³·mol⁻¹ChemAxon
Polarizability99.68 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. Hayes, P. Y., et al. (2009). Hayes, P. Y., et al, Phytochemistry 70, 105 (2009). Phytochem..