Np mrd loader

Showing NP-Card for Hebevinoside III (NP0021199)

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Record Information
Version2.0
Created at2021-01-06 06:29:00 UTC
Updated at2021-07-15 17:35:43 UTC
NP-MRD IDNP0021199
Secondary Accession NumbersNone
Natural Product Identification
Common NameHebevinoside III
Provided ByNPAtlasNPAtlas Logo
Description Hebevinoside III is found in Hebeloma vinosophyllum. Based on a literature review very few articles have been published on (3,4,5-trihydroxy-6-{[(1S,2S,5S,9S,10R,11S,13S,15R)-9-hydroxy-1,6,6,11,15-pentamethyl-14-[(2R)-6-methylhept-5-en-2-yl]-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-13-yl]oxy}oxan-2-yl)methyl acetate.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0021199 (Hebevinoside III)


  Mrv1652307042107583D          

126131  0  0  0  0            999 V2000
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   -4.7005    1.6577    0.7826 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.4382    1.5330    1.3603 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0021199 (Hebevinoside III)

     RDKit          3D

126131  0  0  0  0  0  0  0  0999 V2000
   -9.4678    4.6166   -3.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2687    3.5176   -2.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2644    2.8399   -2.1673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0593    3.2454   -1.9042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8327    2.2061   -0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3834    2.2695   -0.5903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9727    1.3117    0.3439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7005    1.6577    0.7826 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8714    0.6478    1.1199 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5835    0.8027    1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594    0.2594    0.5759 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3146    1.1394   -0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8722    0.1393    1.2354 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4382    1.5330    1.3603 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7514    2.2489    2.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8613    1.4931    1.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6678    0.6472    1.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1155   -0.1975    0.1004 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9753   -1.3666   -0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3623   -1.3984    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9538   -0.1206    0.6433 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1637   -0.4033    1.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2461    0.1145    0.5687 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1595   -0.8598    0.1610 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7591   -0.3387   -1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0347    1.1420   -0.8444 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2311    1.4214   -1.5018 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2377    1.4974    0.6195 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3739    0.8573    1.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    1.1015    1.4303 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.6374   -7.2765   -2.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6561    3.3435    2.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9078    3.6818    1.4097 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1519    3.3843    2.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0622    3.6671   -0.1043 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0021199 (Hebevinoside III)


  Mrv1652307042107583D          

126131  0  0  0  0            999 V2000
   -9.4678    4.6166   -3.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2687    3.5176   -2.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2644    2.8399   -2.1673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0593    3.2454   -1.9042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8327    2.2061   -0.9426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3834    2.2695   -0.5903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9727    1.3117    0.3439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7005    1.6577    0.7826 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8714    0.6478    1.1199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7228    0.4881    0.3369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5835    0.8027    1.3643 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4594    0.2594    0.5759 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3146    1.1394   -0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8722    0.1393    1.2354 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4382    1.5330    1.3603 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7514    2.2489    2.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8613    1.4931    1.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6678    0.6472    1.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1155   -0.1975    0.1004 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9753   -1.3666   -0.3004 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3623   -1.3984    0.1831 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9538   -0.1206    0.6433 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1637   -0.4033    1.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2461    0.1145    0.5687 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1595   -0.8598    0.1610 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7591   -0.3387   -1.0114 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0347    1.1420   -0.8444 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2311    1.4214   -1.5018 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2377    1.4974    0.6195 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3739    0.8573    1.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    1.1015    1.4303 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4212    0.5150    2.6295 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1012    0.6668    1.5781 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5362    2.1350    1.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890    0.2366    3.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8058   -0.8207    0.6094 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2993   -1.7608    1.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2839   -1.6295   -0.5230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1462   -1.4694   -0.9433 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0157   -1.1250    0.1916 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8149   -2.1268    1.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4879   -0.9559   -0.0016 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9839   -1.4102   -1.3413 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.5674   -5.0908   -2.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9571   -5.1639   -2.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6374   -7.2765   -2.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8524    2.7220    1.8438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6561    3.3435    2.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9078    3.6818    1.4097 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1519    3.3843    2.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0622    3.6671   -0.1043 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1431    4.4843   -0.4017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5406    5.2232   -3.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2577    5.3270   -3.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7622    4.2600   -4.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4219    2.4766   -0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7900    2.1141   -1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2192    2.1672   -0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7543    1.2081   -0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4501    1.9057    1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7928    0.3241    2.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0897    1.0271   -1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6496    1.1142   -1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4610    2.1970   -0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6477   -0.1269    2.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4309    2.1128    0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309    3.1902    2.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2483    2.1315    2.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8525    0.4218   -0.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167   -2.3620   -0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9591   -1.4081   -1.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0183   -1.7851   -0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424   -2.1651    0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2122    0.4717   -0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8789    0.6482   -0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6468   -0.9418   -1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9844   -0.4667   -1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2513    1.7739   -1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0763    1.8993   -2.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4106    2.5928    0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6785    0.1742    0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4166    2.0252    1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3743    0.2782    2.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1262    2.4309    2.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6737    2.8116    1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1598    2.2516    0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1803    0.2132    3.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    0.9422    3.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5752   -0.8154    3.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3860   -1.6714    1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8231   -1.5048    2.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1226   -2.8264    1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0021199

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])=C2[C@@]([H])(C([H])([H])C([H])([H])[C@]([H])(O[C@]3([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]3([H])O[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[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@@]([H])(O[C@@]4([H])O[C@@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C43H70O13/c1-21(2)11-10-12-22(3)31-28(54-39-36(51)34(49)33(48)29(55-39)20-52-23(4)44)18-43(9)37-26(45)17-25-24(41(37,7)15-16-42(31,43)8)13-14-30(40(25,5)6)56-38-35(50)32(47)27(46)19-53-38/h11,17,22,24,26-39,45-51H,10,12-16,18-20H2,1-9H3/t22-,24-,26+,27+,28+,29+,30+,31-,32+,33-,34-,35+,36+,37-,38+,39+,41+,42-,43+/m1/s1

> <INCHI_KEY>
ZSGIZQTTWRMUOQ-OZTXKCGESA-N

> <FORMULA>
C43H70O13

> <MOLECULAR_WEIGHT>
795.02

> <EXACT_MASS>
794.481642314

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
90.66637799537467

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
2.818497272666667

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.461675101523845

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.927843599339278

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6145693604988068

> <JCHEM_POLAR_SURFACE_AREA>
204.82999999999998

> <JCHEM_REFRACTIVITY>
205.8579000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.00e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0021199 (Hebevinoside III)

     RDKit          3D

126131  0  0  0  0  0  0  0  0999 V2000
   -9.4678    4.6166   -3.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2687    3.5176   -2.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2644    2.8399   -2.1673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0593    3.2454   -1.9042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8327    2.2061   -0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3834    2.2695   -0.5903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9727    1.3117    0.3439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7005    1.6577    0.7826 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8714    0.6478    1.1199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7228    0.4881    0.3369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5835    0.8027    1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594    0.2594    0.5759 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3146    1.1394   -0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8722    0.1393    1.2354 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4382    1.5330    1.3603 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7514    2.2489    2.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8613    1.4931    1.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6678    0.6472    1.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1155   -0.1975    0.1004 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9753   -1.3666   -0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3623   -1.3984    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0021199 (Hebevinoside III)

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      -9.468   4.617  -3.480  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.269   3.518  -2.476  0.00  0.00           C+0
HETATM    3  O   UNK     0     -10.264   2.840  -2.167  0.00  0.00           O+0
HETATM    4  O   UNK     0      -8.059   3.245  -1.904  0.00  0.00           O+0
HETATM    5  C   UNK     0      -7.833   2.206  -0.943  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.383   2.269  -0.590  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.973   1.312   0.344  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.700   1.658   0.783  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.871   0.648   1.120  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.723   0.488   0.337  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.583   0.803   1.364  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.459   0.259   0.576  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.315   1.139  -0.641  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.872   0.139   1.235  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.438   1.533   1.360  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.751   2.249   2.371  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.861   1.493   1.783  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.668   0.647   1.160  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.115  -0.198   0.100  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.975  -1.367  -0.300  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.362  -1.398   0.183  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.954  -0.121   0.643  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.164  -0.403   1.268  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.246   0.115   0.569  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.159  -0.860   0.161  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.759  -0.339  -1.011  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.035   1.142  -0.844  0.00  0.00           C+0
HETATM   28  O   UNK     0      11.231   1.421  -1.502  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.238   1.497   0.620  0.00  0.00           C+0
HETATM   30  O   UNK     0      11.374   0.857   1.056  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.994   1.101   1.430  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.421   0.515   2.630  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.101   0.667   1.578  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.536   2.135   1.469  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.189   0.237   3.015  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.806  -0.821   0.609  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.299  -1.761   1.734  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.284  -1.630  -0.523  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.146  -1.469  -0.943  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.016  -1.125   0.192  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.815  -2.127   1.283  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.488  -0.956  -0.002  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.984  -1.410  -1.341  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.490  -1.032  -1.437  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.090  -2.956  -1.277  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.524  -3.584  -2.546  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.567  -5.091  -2.391  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.663  -5.802  -2.574  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.957  -5.164  -2.952  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.637  -7.277  -2.407  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.852   2.722   1.844  0.00  0.00           C+0
HETATM   52  O   UNK     0      -3.656   3.344   2.181  0.00  0.00           O+0
HETATM   53  C   UNK     0      -5.908   3.682   1.410  0.00  0.00           C+0
HETATM   54  O   UNK     0      -7.152   3.384   2.009  0.00  0.00           O+0
HETATM   55  C   UNK     0      -6.062   3.667  -0.104  0.00  0.00           C+0
HETATM   56  O   UNK     0      -7.143   4.484  -0.402  0.00  0.00           O+0
HETATM   57  H   UNK     0      -8.541   5.223  -3.584  0.00  0.00           H+0
HETATM   58  H   UNK     0     -10.258   5.327  -3.131  0.00  0.00           H+0
HETATM   59  H   UNK     0      -9.762   4.260  -4.465  0.00  0.00           H+0
HETATM   60  H   UNK     0      -8.422   2.477  -0.036  0.00  0.00           H+0
HETATM   61  H   UNK     0      -8.146   1.241  -1.389  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.790   2.114  -1.514  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.219   2.167  -0.107  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.754   1.208  -0.450  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.450   1.906   1.443  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.793   0.324   2.318  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.090   1.027  -1.402  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.650   1.114  -1.136  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.461   2.197  -0.261  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.648  -0.127   2.319  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.431   2.113   0.413  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.031   3.190   2.250  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.248   2.131   2.584  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.853   0.422  -0.793  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.517  -2.362  -0.015  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.959  -1.408  -1.430  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.018  -1.785  -0.652  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.542  -2.165   0.997  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.212   0.472  -0.285  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.879   0.648  -0.321  0.00  0.00           H+0
HETATM   81  H   UNK     0      10.647  -0.942  -1.203  0.00  0.00           H+0
HETATM   82  H   UNK     0       8.984  -0.467  -1.804  0.00  0.00           H+0
HETATM   83  H   UNK     0       9.251   1.774  -1.313  0.00  0.00           H+0
HETATM   84  H   UNK     0      11.076   1.899  -2.357  0.00  0.00           H+0
HETATM   85  H   UNK     0      10.411   2.593   0.664  0.00  0.00           H+0
HETATM   86  H   UNK     0      11.678   0.174   0.410  0.00  0.00           H+0
HETATM   87  H   UNK     0       8.417   2.025   1.639  0.00  0.00           H+0
HETATM   88  H   UNK     0      10.374   0.278   2.593  0.00  0.00           H+0
HETATM   89  H   UNK     0       6.126   2.431   2.367  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.674   2.812   1.324  0.00  0.00           H+0
HETATM   91  H   UNK     0       6.160   2.252   0.561  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.180   0.213   3.513  0.00  0.00           H+0
HETATM   93  H   UNK     0       5.802   0.942   3.627  0.00  0.00           H+0
HETATM   94  H   UNK     0       5.575  -0.815   3.124  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.386  -1.671   1.915  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.823  -1.505   2.708  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.123  -2.826   1.459  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.423  -2.714  -0.278  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.882  -1.529  -1.479  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.452  -2.371  -1.475  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.142  -0.655  -1.720  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.178  -2.998   0.946  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.527  -1.724   2.263  0.00  0.00           H+0
HETATM  104  H   UNK     0      -1.798  -2.662   1.507  0.00  0.00           H+0
HETATM  105  H   UNK     0      -3.034  -1.566   0.747  0.00  0.00           H+0
HETATM  106  H   UNK     0      -2.510  -1.139  -2.227  0.00  0.00           H+0
HETATM  107  H   UNK     0      -5.047  -1.355  -0.560  0.00  0.00           H+0
HETATM  108  H   UNK     0      -4.877  -1.439  -2.387  0.00  0.00           H+0
HETATM  109  H   UNK     0      -4.531   0.090  -1.601  0.00  0.00           H+0
HETATM  110  H   UNK     0      -2.198  -3.397  -0.859  0.00  0.00           H+0
HETATM  111  H   UNK     0      -3.876  -3.107  -0.460  0.00  0.00           H+0
HETATM  112  H   UNK     0      -4.581  -3.303  -2.757  0.00  0.00           H+0
HETATM  113  H   UNK     0      -2.847  -3.358  -3.370  0.00  0.00           H+0
HETATM  114  H   UNK     0      -2.656  -5.604  -2.117  0.00  0.00           H+0
HETATM  115  H   UNK     0      -6.756  -5.902  -3.098  0.00  0.00           H+0
HETATM  116  H   UNK     0      -5.862  -4.600  -3.901  0.00  0.00           H+0
HETATM  117  H   UNK     0      -6.200  -4.422  -2.168  0.00  0.00           H+0
HETATM  118  H   UNK     0      -3.821  -7.499  -1.666  0.00  0.00           H+0
HETATM  119  H   UNK     0      -5.574  -7.686  -1.977  0.00  0.00           H+0
HETATM  120  H   UNK     0      -4.353  -7.783  -3.348  0.00  0.00           H+0
HETATM  121  H   UNK     0      -5.244   2.228   2.780  0.00  0.00           H+0
HETATM  122  H   UNK     0      -3.208   2.759   2.854  0.00  0.00           H+0
HETATM  123  H   UNK     0      -5.616   4.694   1.746  0.00  0.00           H+0
HETATM  124  H   UNK     0      -7.198   2.382   2.030  0.00  0.00           H+0
HETATM  125  H   UNK     0      -5.181   4.113  -0.604  0.00  0.00           H+0
HETATM  126  H   UNK     0      -7.812   4.521   0.327  0.00  0.00           H+0
CONECT    1    2   57   58   59                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   60   61                                             
CONECT    6    5    7   55   62                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   51   63                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   42   64                                             
CONECT   11   10   12   65   66                                             
CONECT   12   11   13   14   40                                             
CONECT   13   12   67   68   69                                             
CONECT   14   12   15   36   70                                             
CONECT   15   14   16   17   71                                             
CONECT   16   15   72                                                       
CONECT   17   15   18   73                                                  
CONECT   18   17   19   33                                                  
CONECT   19   18   20   36   74                                             
CONECT   20   19   21   75   76                                             
CONECT   21   20   22   77   78                                             
CONECT   22   21   23   33   79                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   31   80                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   81   82                                             
CONECT   27   26   28   29   83                                             
CONECT   28   27   84                                                       
CONECT   29   27   30   31   85                                             
CONECT   30   29   86                                                       
CONECT   31   29   32   24   87                                             
CONECT   32   31   88                                                       
CONECT   33   22   34   35   18                                             
CONECT   34   33   89   90   91                                             
CONECT   35   33   92   93   94                                             
CONECT   36   19   37   38   14                                             
CONECT   37   36   95   96   97                                             
CONECT   38   36   39   98   99                                             
CONECT   39   38   40  100  101                                             
CONECT   40   39   41   42   12                                             
CONECT   41   40  102  103  104                                             
CONECT   42   40   43   10  105                                             
CONECT   43   42   44   45  106                                             
CONECT   44   43  107  108  109                                             
CONECT   45   43   46  110  111                                             
CONECT   46   45   47  112  113                                             
CONECT   47   46   48  114                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48  115  116  117                                             
CONECT   50   48  118  119  120                                             
CONECT   51    8   52   53  121                                             
CONECT   52   51  122                                                       
CONECT   53   51   54   55  123                                             
CONECT   54   53  124                                                       
CONECT   55   53   56    6  125                                             
CONECT   56   55  126                                                       
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    5                                                            
CONECT   61    5                                                            
CONECT   62    6                                                            
CONECT   63    8                                                            
CONECT   64   10                                                            
CONECT   65   11                                                            
CONECT   66   11                                                            
CONECT   67   13                                                            
CONECT   68   13                                                            
CONECT   69   13                                                            
CONECT   70   14                                                            
CONECT   71   15                                                            
CONECT   72   16                                                            
CONECT   73   17                                                            
CONECT   74   19                                                            
CONECT   75   20                                                            
CONECT   76   20                                                            
CONECT   77   21                                                            
CONECT   78   21                                                            
CONECT   79   22                                                            
CONECT   80   24                                                            
CONECT   81   26                                                            
CONECT   82   26                                                            
CONECT   83   27                                                            
CONECT   84   28                                                            
CONECT   85   29                                                            
CONECT   86   30                                                            
CONECT   87   31                                                            
CONECT   88   32                                                            
CONECT   89   34                                                            
CONECT   90   34                                                            
CONECT   91   34                                                            
CONECT   92   35                                                            
CONECT   93   35                                                            
CONECT   94   35                                                            
CONECT   95   37                                                            
CONECT   96   37                                                            
CONECT   97   37                                                            
CONECT   98   38                                                            
CONECT   99   38                                                            
CONECT  100   39                                                            
CONECT  101   39                                                            
CONECT  102   41                                                            
CONECT  103   41                                                            
CONECT  104   41                                                            
CONECT  105   42                                                            
CONECT  106   43                                                            
CONECT  107   44                                                            
CONECT  108   44                                                            
CONECT  109   44                                                            
CONECT  110   45                                                            
CONECT  111   45                                                            
CONECT  112   46                                                            
CONECT  113   46                                                            
CONECT  114   47                                                            
CONECT  115   49                                                            
CONECT  116   49                                                            
CONECT  117   49                                                            
CONECT  118   50                                                            
CONECT  119   50                                                            
CONECT  120   50                                                            
CONECT  121   51                                                            
CONECT  122   52                                                            
CONECT  123   53                                                            
CONECT  124   54                                                            
CONECT  125   55                                                            
CONECT  126   56                                                            
MASTER        0    0    0    0    0    0    0    0  126    0  262    0
END
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3D PDB for NP0021199 (Hebevinoside III)

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SMILES for NP0021199 (Hebevinoside III)
[H]O[C@@]1([H])C([H])=C2[C@@]([H])(C([H])([H])C([H])([H])[C@]([H])(O[C@]3([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]3([H])O[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[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@@]([H])(O[C@@]4([H])O[C@@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]12[H]
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INCHI for NP0021199 (Hebevinoside III)
InChI=1S/C43H70O13/c1-21(2)11-10-12-22(3)31-28(54-39-36(51)34(49)33(48)29(55-39)20-52-23(4)44)18-43(9)37-26(45)17-25-24(41(37,7)15-16-42(31,43)8)13-14-30(40(25,5)6)56-38-35(50)32(47)27(46)19-53-38/h11,17,22,24,26-39,45-51H,10,12-16,18-20H2,1-9H3/t22-,24-,26+,27+,28+,29+,30+,31-,32+,33-,34-,35+,36+,37-,38+,39+,41+,42-,43+/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(3,4,5-Trihydroxy-6-{[(1S,2S,5S,9S,10R,11S,13S,15R)-9-hydroxy-1,6,6,11,15-pentamethyl-14-[(2R)-6-methylhept-5-en-2-yl]-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.0,.0,]heptadec-7-en-13-yl]oxy}oxan-2-yl)methyl acetic acidGenerator
Chemical FormulaC43H70O13
Average Mass795.0200 Da
Monoisotopic Mass794.48164 Da
IUPAC Name[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-{[(1S,2S,5S,9S,10R,11S,13S,14S,15R)-9-hydroxy-1,6,6,11,15-pentamethyl-14-[(2R)-6-methylhept-5-en-2-yl]-5-{[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-13-yl]oxy}oxan-2-yl]methyl acetate
Traditional Name[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-{[(1S,2S,5S,9S,10R,11S,13S,14S,15R)-9-hydroxy-1,6,6,11,15-pentamethyl-14-[(2R)-6-methylhept-5-en-2-yl]-5-{[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-13-yl]oxy}oxan-2-yl]methyl acetate
CAS Registry NumberNot Available
SMILES
C[C@H](CCC=C(C)C)C1[C@H](C[C@@]2(C)[C@@H]3[C@@H](O)C=C4[C@@H](CC[C@H](OC5OCC(O)C(O)C5O)C4(C)C)[C@]3(C)CC[C@]12C)OC1OC(COC(C)=O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C43H70O13/c1-21(2)11-10-12-22(3)31-28(54-39-36(51)34(49)33(48)29(55-39)20-52-23(4)44)18-43(9)37-26(45)17-25-24(41(37,7)15-16-42(31,43)8)13-14-30(40(25,5)6)56-38-35(50)32(47)27(46)19-53-38/h11,17,22,24,26-39,45-51H,10,12-16,18-20H2,1-9H3/t22-,24-,26+,27?,28+,29?,30+,31?,32?,33?,34?,35?,36?,37-,38?,39?,41+,42-,43+/m1/s1
InChI KeyZSGIZQTTWRMUOQ-OZTXKCGESA-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
Pleurotus ostreatusFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Species Where Detected
Species NameSourceReference
Hebeloma vinosphyllumKNApSAcK Database
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
logP3.11ALOGPS
logP2.82ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)11.93ChemAxon
pKa (Strongest Basic)-0.61ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area204.83 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity205.86 m³·mol⁻¹ChemAxon
Polarizability90.67 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA007604  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78445132  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139585218  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References