Np mrd loader

Showing NP-Card for Hebevinoside V (NP0021200)

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Record Information
Version2.0
Created at2021-01-06 06:29:03 UTC
Updated at2021-07-15 17:35:43 UTC
NP-MRD IDNP0021200
Secondary Accession NumbersNone
Natural Product Identification
Common NameHebevinoside V
Provided ByNPAtlasNPAtlas Logo
Description Hebevinoside V is found in Hebeloma vinosophyllum and Hebeloma vinosphyllum. Based on a literature review very few articles have been published on Hebevinoside V.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0021200 (Hebevinoside V)


  Mrv1652307042107583D          

134139  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0021200 (Hebevinoside V)

     RDKit          3D

134139  0  0  0  0  0  0  0  0999 V2000
    1.0201   -3.6751    1.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5844   -2.6104    0.5226 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1439   -1.3622    1.0327 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3882   -0.6678    1.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384    0.0490    0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803    0.2167   -0.7752 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4422   -0.7565   -1.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7085   -1.0863   -0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2652    0.2336   -0.2168 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5827    0.1464    0.1081 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871    0.8221   -0.6585 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2458   -0.2153   -1.3035 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6724   -1.0559   -0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8126   -0.4187    0.4987 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8875   -0.2282   -0.4032 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0930   -0.8563   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1889   -0.6283   -1.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3026   -1.6508    0.6813 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3598    0.8961    1.0414 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6341    0.7904    2.2319 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5119    1.6282    0.0635 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3969    2.1161   -0.9362 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3521    0.6801    0.9245 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8847    0.3295    2.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2414    2.1953    0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1021    0.1474   -1.0066 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9502   -0.5303   -2.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6230    1.5582   -1.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7135    1.3287    0.6097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5859    2.4215    0.2738 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5891    2.5440    1.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8146    4.9289   -2.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7418    5.9410   -2.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3387   -0.6380   -0.0112 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2970   -3.6349    2.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3004   -4.6503    0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0021200 (Hebevinoside V)


  Mrv1652307042107583D          

134139  0  0  0  0            999 V2000
    1.0201   -3.6751    1.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5844   -2.6104    0.5226 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1439   -1.3622    1.0327 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3882   -0.6678    1.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384    0.0490    0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803    0.2167   -0.7752 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4422   -0.7565   -1.5521 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7085   -1.0863   -0.7270 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2652    0.2336   -0.2168 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5827    0.1464    0.1081 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871    0.8221   -0.6585 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2458   -0.2153   -1.3035 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6724   -1.0559   -0.2639 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8126   -0.4187    0.4987 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8875   -0.2282   -0.4032 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0930   -0.8563   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1889   -0.6283   -1.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3026   -1.6508    0.6813 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3598    0.8961    1.0414 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6341    0.7904    2.2319 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5119    1.6282    0.0635 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3969    2.1161   -0.9362 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3521    0.6801    0.9245 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8847    0.3295    2.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2414    2.1953    0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1021    0.1474   -1.0066 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0021200

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]3([H])C(=C([H])[C@]([H])(OC([H])([H])[H])[C@@]4([H])[C@]5(C([H])([H])[H])C([H])([H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])OC([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C46H74O14/c1-23(2)13-12-14-24(3)34-30(58-42-39(53)37(51)35(49)32(59-42)21-55-25(4)47)20-46(10)40-29(54-11)19-28-27(44(40,8)17-18-45(34,46)9)15-16-33(43(28,6)7)60-41-38(52)36(50)31(22-56-41)57-26(5)48/h13,19,24,27,29-42,49-53H,12,14-18,20-22H2,1-11H3/t24-,27-,29+,30+,31-,32-,33+,34+,35-,36+,37+,38-,39-,40-,41+,42-,44+,45-,46+/m1/s1

> <INCHI_KEY>
AMBFYXVSRGPNHQ-SQFKSKSMSA-N

> <FORMULA>
C46H74O14

> <MOLECULAR_WEIGHT>
851.084

> <EXACT_MASS>
850.507857063

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
94.6472761347602

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6R)-6-{[(1S,2S,5S,9S,10R,11S,13S,14R,15R)-5-{[(2S,3R,4R,5R)-5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-9-methoxy-1,6,6,11,15-pentamethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-13-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
3.9027491866666644

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.490480791314184

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.94147324666991

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490850032562943

> <JCHEM_POLAR_SURFACE_AREA>
199.9

> <JCHEM_REFRACTIVITY>
219.76060000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6R)-6-{[(1S,2S,5S,9S,10R,11S,13S,14R,15R)-5-{[(2S,3R,4R,5R)-5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-9-methoxy-1,6,6,11,15-pentamethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-13-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0021200 (Hebevinoside V)

     RDKit          3D

134139  0  0  0  0  0  0  0  0999 V2000
    1.0201   -3.6751    1.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5844   -2.6104    0.5226 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1439   -1.3622    1.0327 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3882   -0.6678    1.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384    0.0490    0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803    0.2167   -0.7752 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4422   -0.7565   -1.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7085   -1.0863   -0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2652    0.2336   -0.2168 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5827    0.1464    0.1081 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871    0.8221   -0.6585 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2458   -0.2153   -1.3035 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6724   -1.0559   -0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8126   -0.4187    0.4987 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8875   -0.2282   -0.4032 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0930   -0.8563   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1889   -0.6283   -1.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3026   -1.6508    0.6813 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3598    0.8961    1.0414 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6341    0.7904    2.2319 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5119    1.6282    0.0635 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3969    2.1161   -0.9362 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3521    0.6801    0.9245 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8847    0.3295    2.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2414    2.1953    0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1021    0.1474   -1.0066 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9502   -0.5303   -2.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6230    1.5582   -1.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6476    2.0261   -0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5737    0.9465   -0.3019 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0818    0.2644   -1.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7135    1.3287    0.6097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5859    2.4215    0.2738 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5891    2.5440    1.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3768    2.4992   -0.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1379    3.8433   -0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9849    3.9758   -2.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8146    4.9289   -2.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7418    5.9410   -2.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7161    4.9917   -4.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194   -0.0121    0.9782 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0586   -0.6089    0.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1231   -1.3584    0.5916 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8132   -2.7248    0.4101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8389   -3.4747    0.9557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4383   -4.8909    1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5326   -5.5985    1.7522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2201   -5.3374    2.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3778   -6.1980    3.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8741   -4.3668    3.6115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9777   -3.3963   -0.0479 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9553   -4.3170    0.2344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5020   -1.9922    0.0168 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3031   -1.8259   -1.1391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4298   -0.9618    0.0030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9150    0.1703    0.6913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9121   -0.8987    1.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0603    0.6643 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4318    0.7546    1.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3387   -0.6380   -0.0112 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2970   -3.6349    2.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3004   -4.6503    0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0984   -3.5852    1.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4587   -1.6111    1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7119   -0.7968    2.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9837    1.2322   -1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9928   -1.7447   -1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8125   -0.3319   -2.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789   -1.6046   -1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4073   -1.7642    0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1299    0.9389   -1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0910    1.4050   -1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8481   -1.2097    0.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0306   -2.0284   -0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1139   -1.1259    1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1198   -0.3687   -0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9068    0.1056   -2.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3828   -1.6004   -1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2335    1.5746    1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0944    1.6088    2.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1332    2.5419    0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6706    1.3972   -1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7238    1.0611    2.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2448   -0.7080    2.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0964    0.5870    3.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3429    2.5771   -0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0653    2.6713    1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3111    2.5481    1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440    0.2005   -3.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2797   -1.4043   -2.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9048   -0.7251   -2.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278    2.2761   -0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6727    1.8209   -2.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1895    2.6179   -1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978    2.8068    0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6735    0.7220   -2.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2024    0.3621   -1.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8965   -0.8002   -1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1855    1.7079    1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9889    3.3826    0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6287    2.4128    1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4576    3.4951    1.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4093    1.7353    2.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7083    2.6527   -1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
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 60134  1  6
M  END
Download

PDB for NP0021200 (Hebevinoside V)

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       1.020  -3.675   1.202  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.584  -2.610   0.523  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.144  -1.362   1.033  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.388  -0.668   1.450  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.038   0.049   0.616  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.580   0.217  -0.775  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.442  -0.757  -1.552  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.708  -1.086  -0.727  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.265   0.234  -0.217  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.583   0.146   0.108  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.487   0.822  -0.659  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.246  -0.215  -1.304  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.672  -1.056  -0.264  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.813  -0.419   0.499  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.887  -0.228  -0.403  0.00  0.00           O+0
HETATM   16  C   UNK     0      12.093  -0.856  -0.273  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.189  -0.628  -1.241  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.303  -1.651   0.681  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.360   0.896   1.041  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.634   0.790   2.232  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.512   1.628   0.064  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.397   2.116  -0.936  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.352   0.680   0.925  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.885   0.330   2.276  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.241   2.195   0.852  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.102   0.147  -1.007  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.950  -0.530  -2.377  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.623   1.558  -1.223  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.648   2.026  -0.687  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.574   0.947  -0.302  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.082   0.264  -1.515  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.713   1.329   0.610  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.586   2.422   0.274  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.589   2.544   1.440  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.377   2.499  -0.953  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.138   3.843  -0.925  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.985   3.976  -2.126  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.815   4.929  -2.984  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.742   5.941  -2.788  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.716   4.992  -4.186  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.219  -0.012   0.978  0.00  0.00           C+0
HETATM   42  O   UNK     0      -4.059  -0.609   0.104  0.00  0.00           O+0
HETATM   43  C   UNK     0      -5.123  -1.358   0.592  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.813  -2.725   0.410  0.00  0.00           O+0
HETATM   45  C   UNK     0      -5.839  -3.475   0.956  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.438  -4.891   1.231  0.00  0.00           C+0
HETATM   47  O   UNK     0      -6.533  -5.598   1.752  0.00  0.00           O+0
HETATM   48  C   UNK     0      -7.220  -5.337   2.903  0.00  0.00           C+0
HETATM   49  C   UNK     0      -8.378  -6.198   3.320  0.00  0.00           C+0
HETATM   50  O   UNK     0      -6.874  -4.367   3.611  0.00  0.00           O+0
HETATM   51  C   UNK     0      -6.978  -3.396  -0.048  0.00  0.00           C+0
HETATM   52  O   UNK     0      -7.955  -4.317   0.234  0.00  0.00           O+0
HETATM   53  C   UNK     0      -7.502  -1.992   0.017  0.00  0.00           C+0
HETATM   54  O   UNK     0      -8.303  -1.826  -1.139  0.00  0.00           O+0
HETATM   55  C   UNK     0      -6.430  -0.962   0.003  0.00  0.00           C+0
HETATM   56  O   UNK     0      -6.915   0.170   0.691  0.00  0.00           O+0
HETATM   57  C   UNK     0      -1.912  -0.899   1.049  0.00  0.00           C+0
HETATM   58  C   UNK     0      -0.825   0.060   0.664  0.00  0.00           C+0
HETATM   59  C   UNK     0      -0.432   0.755   1.939  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.339  -0.638  -0.011  0.00  0.00           C+0
HETATM   61  H   UNK     0       1.297  -3.635   2.274  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.300  -4.650   0.804  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.098  -3.585   1.190  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.459  -1.611   1.863  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.712  -0.797   2.477  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.984   1.232  -1.111  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.993  -1.745  -1.714  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.813  -0.332  -2.491  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.379  -1.605  -1.413  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.407  -1.764   0.065  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.130   0.939  -1.050  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.091   1.405  -1.492  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.848  -1.210   0.465  0.00  0.00           H+0
HETATM   74  H   UNK     0       9.031  -2.028  -0.666  0.00  0.00           H+0
HETATM   75  H   UNK     0      10.114  -1.126   1.313  0.00  0.00           H+0
HETATM   76  H   UNK     0      14.120  -0.369  -0.719  0.00  0.00           H+0
HETATM   77  H   UNK     0      12.907   0.106  -2.028  0.00  0.00           H+0
HETATM   78  H   UNK     0      13.383  -1.600  -1.750  0.00  0.00           H+0
HETATM   79  H   UNK     0      10.233   1.575   1.267  0.00  0.00           H+0
HETATM   80  H   UNK     0       8.094   1.609   2.379  0.00  0.00           H+0
HETATM   81  H   UNK     0       8.133   2.542   0.566  0.00  0.00           H+0
HETATM   82  H   UNK     0       9.671   1.397  -1.549  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.724   1.061   2.479  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.245  -0.708   2.377  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.096   0.587   3.011  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.343   2.577  -0.185  0.00  0.00           H+0
HETATM   87  H   UNK     0       5.065   2.671   1.464  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.311   2.548   1.357  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.444   0.201  -3.073  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.280  -1.404  -2.341  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.905  -0.725  -2.881  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.428   2.276  -0.838  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.673   1.821  -2.334  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.190   2.618  -1.499  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.498   2.807   0.096  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.674   0.722  -2.472  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.202   0.362  -1.674  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.897  -0.800  -1.601  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.186   1.708   1.554  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.989   3.383   0.335  0.00  0.00           H+0
HETATM  101  H   UNK     0      -5.629   2.413   1.108  0.00  0.00           H+0
HETATM  102  H   UNK     0      -4.458   3.495   1.999  0.00  0.00           H+0
HETATM  103  H   UNK     0      -4.409   1.735   2.204  0.00  0.00           H+0
HETATM  104  H   UNK     0      -3.708   2.653  -1.856  0.00  0.00           H+0
HETATM  105  H   UNK     0      -5.148   1.750  -1.116  0.00  0.00           H+0
HETATM  106  H   UNK     0      -5.727   3.988  -0.022  0.00  0.00           H+0
HETATM  107  H   UNK     0      -4.399   4.678  -0.946  0.00  0.00           H+0
HETATM  108  H   UNK     0      -6.759   3.228  -2.253  0.00  0.00           H+0
HETATM  109  H   UNK     0      -4.829   6.455  -1.829  0.00  0.00           H+0
HETATM  110  H   UNK     0      -4.674   6.646  -3.644  0.00  0.00           H+0
HETATM  111  H   UNK     0      -3.783   5.352  -2.801  0.00  0.00           H+0
HETATM  112  H   UNK     0      -7.702   5.378  -3.867  0.00  0.00           H+0
HETATM  113  H   UNK     0      -6.779   3.971  -4.622  0.00  0.00           H+0
HETATM  114  H   UNK     0      -6.262   5.723  -4.880  0.00  0.00           H+0
HETATM  115  H   UNK     0      -3.623  -0.128   2.003  0.00  0.00           H+0
HETATM  116  H   UNK     0      -5.139  -1.242   1.687  0.00  0.00           H+0
HETATM  117  H   UNK     0      -6.197  -2.992   1.884  0.00  0.00           H+0
HETATM  118  H   UNK     0      -4.660  -4.847   2.047  0.00  0.00           H+0
HETATM  119  H   UNK     0      -5.031  -5.402   0.333  0.00  0.00           H+0
HETATM  120  H   UNK     0      -8.955  -6.529   2.429  0.00  0.00           H+0
HETATM  121  H   UNK     0      -8.034  -7.125   3.819  0.00  0.00           H+0
HETATM  122  H   UNK     0      -9.073  -5.631   3.946  0.00  0.00           H+0
HETATM  123  H   UNK     0      -6.539  -3.550  -1.063  0.00  0.00           H+0
HETATM  124  H   UNK     0      -8.030  -5.029  -0.464  0.00  0.00           H+0
HETATM  125  H   UNK     0      -8.202  -1.845   0.876  0.00  0.00           H+0
HETATM  126  H   UNK     0      -7.769  -1.443  -1.883  0.00  0.00           H+0
HETATM  127  H   UNK     0      -6.334  -0.606  -1.055  0.00  0.00           H+0
HETATM  128  H   UNK     0      -7.349  -0.036   1.531  0.00  0.00           H+0
HETATM  129  H   UNK     0      -1.735  -1.251   2.058  0.00  0.00           H+0
HETATM  130  H   UNK     0      -1.980  -1.700   0.287  0.00  0.00           H+0
HETATM  131  H   UNK     0       0.482   0.345   2.404  0.00  0.00           H+0
HETATM  132  H   UNK     0      -0.208   1.835   1.835  0.00  0.00           H+0
HETATM  133  H   UNK     0      -1.178   0.591   2.781  0.00  0.00           H+0
HETATM  134  H   UNK     0      -0.184  -1.498  -0.536  0.00  0.00           H+0
CONECT    1    2   61   62   63                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   60   64                                             
CONECT    4    3    5   65                                                  
CONECT    5    4    6   23                                                  
CONECT    6    5    7   26   66                                             
CONECT    7    6    8   67   68                                             
CONECT    8    7    9   69   70                                             
CONECT    9    8   10   23   71                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   21   72                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   73   74                                             
CONECT   14   13   15   19   75                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   76   77   78                                             
CONECT   18   16                                                            
CONECT   19   14   20   21   79                                             
CONECT   20   19   80                                                       
CONECT   21   19   22   11   81                                             
CONECT   22   21   82                                                       
CONECT   23    9   24   25    5                                             
CONECT   24   23   83   84   85                                             
CONECT   25   23   86   87   88                                             
CONECT   26    6   27   28   60                                             
CONECT   27   26   89   90   91                                             
CONECT   28   26   29   92   93                                             
CONECT   29   28   30   94   95                                             
CONECT   30   29   31   32   58                                             
CONECT   31   30   96   97   98                                             
CONECT   32   30   33   41   99                                             
CONECT   33   32   34   35  100                                             
CONECT   34   33  101  102  103                                             
CONECT   35   33   36  104  105                                             
CONECT   36   35   37  106  107                                             
CONECT   37   36   38  108                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38  109  110  111                                             
CONECT   40   38  112  113  114                                             
CONECT   41   32   42   57  115                                             
CONECT   42   41   43                                                       
CONECT   43   42   44   55  116                                             
CONECT   44   43   45                                                       
CONECT   45   44   46   51  117                                             
CONECT   46   45   47  118  119                                             
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48  120  121  122                                             
CONECT   50   48                                                            
CONECT   51   45   52   53  123                                             
CONECT   52   51  124                                                       
CONECT   53   51   54   55  125                                             
CONECT   54   53  126                                                       
CONECT   55   53   56   43  127                                             
CONECT   56   55  128                                                       
CONECT   57   41   58  129  130                                             
CONECT   58   57   59   60   30                                             
CONECT   59   58  131  132  133                                             
CONECT   60   58    3   26  134                                             
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    3                                                            
CONECT   65    4                                                            
CONECT   66    6                                                            
CONECT   67    7                                                            
CONECT   68    7                                                            
CONECT   69    8                                                            
CONECT   70    8                                                            
CONECT   71    9                                                            
CONECT   72   11                                                            
CONECT   73   13                                                            
CONECT   74   13                                                            
CONECT   75   14                                                            
CONECT   76   17                                                            
CONECT   77   17                                                            
CONECT   78   17                                                            
CONECT   79   19                                                            
CONECT   80   20                                                            
CONECT   81   21                                                            
CONECT   82   22                                                            
CONECT   83   24                                                            
CONECT   84   24                                                            
CONECT   85   24                                                            
CONECT   86   25                                                            
CONECT   87   25                                                            
CONECT   88   25                                                            
CONECT   89   27                                                            
CONECT   90   27                                                            
CONECT   91   27                                                            
CONECT   92   28                                                            
CONECT   93   28                                                            
CONECT   94   29                                                            
CONECT   95   29                                                            
CONECT   96   31                                                            
CONECT   97   31                                                            
CONECT   98   31                                                            
CONECT   99   32                                                            
CONECT  100   33                                                            
CONECT  101   34                                                            
CONECT  102   34                                                            
CONECT  103   34                                                            
CONECT  104   35                                                            
CONECT  105   35                                                            
CONECT  106   36                                                            
CONECT  107   36                                                            
CONECT  108   37                                                            
CONECT  109   39                                                            
CONECT  110   39                                                            
CONECT  111   39                                                            
CONECT  112   40                                                            
CONECT  113   40                                                            
CONECT  114   40                                                            
CONECT  115   41                                                            
CONECT  116   43                                                            
CONECT  117   45                                                            
CONECT  118   46                                                            
CONECT  119   46                                                            
CONECT  120   49                                                            
CONECT  121   49                                                            
CONECT  122   49                                                            
CONECT  123   51                                                            
CONECT  124   52                                                            
CONECT  125   53                                                            
CONECT  126   54                                                            
CONECT  127   55                                                            
CONECT  128   56                                                            
CONECT  129   57                                                            
CONECT  130   57                                                            
CONECT  131   59                                                            
CONECT  132   59                                                            
CONECT  133   59                                                            
CONECT  134   60                                                            
MASTER        0    0    0    0    0    0    0    0  134    0  278    0
END
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3D PDB for NP0021200 (Hebevinoside V)

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SMILES for NP0021200 (Hebevinoside V)
[H]O[C@@]1([H])[C@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]3([H])C(=C([H])[C@]([H])(OC([H])([H])[H])[C@@]4([H])[C@]5(C([H])([H])[H])C([H])([H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])OC([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]1([H])O[H]
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INCHI for NP0021200 (Hebevinoside V)
InChI=1S/C46H74O14/c1-23(2)13-12-14-24(3)34-30(58-42-39(53)37(51)35(49)32(59-42)21-55-25(4)47)20-46(10)40-29(54-11)19-28-27(44(40,8)17-18-45(34,46)9)15-16-33(43(28,6)7)60-41-38(52)36(50)31(22-56-41)57-26(5)48/h13,19,24,27,29-42,49-53H,12,14-18,20-22H2,1-11H3/t24-,27-,29+,30+,31-,32-,33+,34+,35-,36+,37+,38-,39-,40-,41+,42-,44+,45-,46+/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
[(2R,3S,4S,5R,6R)-6-{[(1S,2S,5S,9S,10R,11S,13S,14R,15R)-5-{[(2S,3R,4R,5R)-5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-9-methoxy-1,6,6,11,15-pentamethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0,.0,]heptadec-7-en-13-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetic acidGenerator
Chemical FormulaC46H74O14
Average Mass851.0840 Da
Monoisotopic Mass850.50786 Da
IUPAC Name[(2R,3S,4S,5R,6R)-6-{[(1S,2S,5S,9S,10R,11S,13S,14R,15R)-5-{[(2S,3R,4R,5R)-5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-9-methoxy-1,6,6,11,15-pentamethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-13-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Traditional Name[(2R,3S,4S,5R,6R)-6-{[(1S,2S,5S,9S,10R,11S,13S,14R,15R)-5-{[(2S,3R,4R,5R)-5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-9-methoxy-1,6,6,11,15-pentamethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-13-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CAS Registry NumberNot Available
SMILES
CO[C@H]1C=C2[C@@H](CC[C@H](O[C@@H]3OC[C@@H](OC(C)=O)[C@H](O)[C@H]3O)C2(C)C)[C@]2(C)CC[C@]3(C)[C@@H]([C@H](C)CCC=C(C)C)[C@H](C[C@@]3(C)[C@H]12)O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O
InChI Identifier
InChI=1S/C46H74O14/c1-23(2)13-12-14-24(3)34-30(58-42-39(53)37(51)35(49)32(59-42)21-55-25(4)47)20-46(10)40-29(54-11)19-28-27(44(40,8)17-18-45(34,46)9)15-16-33(43(28,6)7)60-41-38(52)36(50)31(22-56-41)57-26(5)48/h13,19,24,27,29-42,49-53H,12,14-18,20-22H2,1-11H3/t24-,27-,29+,30+,31-,32-,33+,34+,35-,36+,37+,38-,39-,40-,41+,42-,44+,45-,46+/m1/s1
InChI KeyAMBFYXVSRGPNHQ-SQFKSKSMSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Agaricus bisporusFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Hebeloma vinosophyllumNPAtlas
Hebeloma vinosphyllumFungi
Pleurotus ostreatusFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
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
logP4.34ALOGPS
logP3.9ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)11.94ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area199.9 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity219.76 m³·mol⁻¹ChemAxon
Polarizability94.65 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA017506  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00023920  
Chemspider ID10272843  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21637550  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References