Np mrd loader

Showing NP-Card for 1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-b-D-glucosyl ester (NP0335520)

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Record Information
Version2.0
Created at2024-09-11 01:59:07 UTC
Updated at2024-09-11 01:59:07 UTC
NP-MRD IDNP0335520
Secondary Accession NumbersNone
Natural Product Identification
Common Name1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-b-D-glucosyl ester
Description1Alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-b-D-glucosyl ester belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Based on a literature review very few articles have been published on 1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-b-D-glucosyl ester.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335520 (1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-b-D-glucosyl ester)


  Mrv2104 05262304312D          

 55 60  0  0  0  0            999 V2000
    7.7456    1.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7583    2.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128    2.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5275    6.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347    2.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411    2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    2.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0211    6.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052    2.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039    6.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6975    5.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0084    4.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6302    3.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8256    4.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9446    3.5660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    7.7056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4220    0.7409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751    1.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370    2.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8930    7.1671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976    1.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8803    5.8644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340   -0.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5020    4.3361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129    3.5719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613    1.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3320    5.5259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365    4.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 17  1  1  0  0  0  0
 17 12  1  0  0  0  0
 18  2  1  0  0  0  0
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 20  6  2  0  0  0  0
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 21 14  1  0  0  0  0
 22  7  1  0  0  0  0
 23  8  1  0  0  0  0
 23 19  1  0  0  0  0
 24  9  1  0  0  0  0
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 38 35  1  0  0  0  0
 39  4  1  0  0  0  0
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 39 23  1  0  0  0  0
 39 24  1  0  0  0  0
 40  5  1  0  0  0  0
 40 20  1  0  0  0  0
 40 25  1  0  0  0  0
 40 29  1  0  0  0  0
 41 15  1  0  0  0  0
 42 16  1  0  0  0  0
 43 26  1  0  0  0  0
 44 29  1  0  0  0  0
 45 30  1  0  0  0  0
 46 31  1  0  0  0  0
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 48 33  1  0  0  0  0
 49 34  1  0  0  0  0
 50 35  1  0  0  0  0
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 52 21  1  0  0  0  0
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 53 27  1  0  0  0  0
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 54 28  1  0  0  0  0
 54 38  1  0  0  0  0
 55 36  1  0  0  0  0
 55 38  1  0  0  0  0
M  END
Download

3D MOL for NP0335520 (1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-b-D-glucosyl ester)

Download
3D SDF for NP0335520 (1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-b-D-glucosyl ester)

  Mrv2104 05262304312D          

 55 60  0  0  0  0            999 V2000
    7.7456    1.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7583    2.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128    2.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5275    6.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347    2.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411    2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    2.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0211    6.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052    2.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039    6.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6975    5.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0084    4.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6302    3.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8256    4.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5266    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9446    3.5660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    7.7056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4220    0.7409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751    1.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370    2.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8930    7.1671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976    1.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8803    5.8644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340   -0.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5020    4.3361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129    3.5719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613    1.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3320    5.5259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365    4.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 17  1  1  0  0  0  0
 17 12  1  0  0  0  0
 18  2  1  0  0  0  0
 18 17  2  0  0  0  0
 19  3  1  0  0  0  0
 20  6  2  0  0  0  0
 20 13  1  0  0  0  0
 21 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22  7  1  0  0  0  0
 23  8  1  0  0  0  0
 23 19  1  0  0  0  0
 24  9  1  0  0  0  0
 24 22  1  0  0  0  0
 25 10  1  0  0  0  0
 25 22  1  0  0  0  0
 26 12  1  0  0  0  0
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 27 15  1  0  0  0  0
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 35 33  1  0  0  0  0
 36 18  1  0  0  0  0
 37 34  1  0  0  0  0
 38 35  1  0  0  0  0
 39  4  1  0  0  0  0
 39 11  1  0  0  0  0
 39 23  1  0  0  0  0
 39 24  1  0  0  0  0
 40  5  1  0  0  0  0
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 41 15  1  0  0  0  0
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 44 29  1  0  0  0  0
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 46 31  1  0  0  0  0
 47 32  1  0  0  0  0
 48 33  1  0  0  0  0
 49 34  1  0  0  0  0
 50 35  1  0  0  0  0
 51 36  2  0  0  0  0
 52 21  1  0  0  0  0
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 53 27  1  0  0  0  0
 53 37  1  0  0  0  0
 54 28  1  0  0  0  0
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 55 36  1  0  0  0  0
 55 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335520

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C(O)C\C(C)=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O)C1CCC2C3CC=C4CC(CC(O)C4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C40H64O15/c1-17(18(2)36(51)55-38-35(50)33(48)31(46)28(16-42)54-38)12-26(43)19(3)23-8-9-24-22-7-6-20-13-21(52-37-34(49)32(47)30(45)27(15-41)53-37)14-29(44)40(20,5)25(22)10-11-39(23,24)4/h6,19,21-35,37-38,41-50H,7-16H2,1-5H3/b18-17-

> <INCHI_KEY>
JPXWUHUTNQDPDE-ZCXUNETKNA-N

> <FORMULA>
C40H64O15

> <MOLECULAR_WEIGHT>
784.937

> <EXACT_MASS>
784.424521361

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
85.58554293670909

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2Z)-5-hydroxy-6-(9-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl)-2,3-dimethylhept-2-enoate

> <JCHEM_LOGP>
-0.27557685566666534

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.423861663676382

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.90198821195754

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810938228979893

> <JCHEM_POLAR_SURFACE_AREA>
256.28999999999996

> <JCHEM_REFRACTIVITY>
195.37460000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2Z)-5-hydroxy-6-(9-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl)-2,3-dimethylhept-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0335520 (1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-b-D-glucosyl ester)
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PDB for NP0335520 (1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-b-D-glucosyl ester)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      14.458   2.388   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.349   4.820   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.302   4.447   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.069   3.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.373   2.489   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.319  -1.585   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.835  -1.314   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.365   0.325   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.090  -0.539   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.889   2.761   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.405   3.032   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.353   4.025   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.811  -0.678   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.341   1.947   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.637   5.479   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.918  12.957   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.878   3.815   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.823   5.030   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.882   3.020   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.182   0.499   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.358   0.135   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.937   1.804   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.874   0.406   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.366   1.312   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.407   2.809   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.160   4.031   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.973  11.741   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.857   2.218   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.676   3.760   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.447  11.952   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.200   2.311   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.502  10.736   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.207   1.134   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.082   9.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.243   6.457   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.691   1.405   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.608   9.099   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.397   1.854   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.850   1.041   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -3.630   6.657   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      15.338  14.384   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      11.988   1.383   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       2.380   3.667   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -5.669   4.937   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      12.867  13.379   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -6.716   2.040   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      10.977  10.947   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -4.730  -0.314   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      12.137   8.094   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      12.717   6.668   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -1.698   0.228   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -2.168   2.854   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      15.553  10.315   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      15.188   7.673   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4   39                                                            
CONECT    5   40                                                            
CONECT    6    7   20                                                       
CONECT    7    6   22                                                       
CONECT    8    9   23                                                       
CONECT    9    8   24                                                       
CONECT   10   11   25                                                       
CONECT   11   10   39                                                       
CONECT   12   17   26                                                       
CONECT   13   20   21                                                       
CONECT   14   21   29                                                       
CONECT   15   27   41                                                       
CONECT   16   28   42                                                       
CONECT   17    1   12   18                                                  
CONECT   18    2   17   36                                                  
CONECT   19    3   23   26                                                  
CONECT   20    6   13   40                                                  
CONECT   21   13   14   52                                                  
CONECT   22    7   24   25                                                  
CONECT   23    8   19   39                                                  
CONECT   24    9   22   39                                                  
CONECT   25   10   22   40                                                  
CONECT   26   12   19   43                                                  
CONECT   27   15   30   53                                                  
CONECT   28   16   31   54                                                  
CONECT   29   14   40   44                                                  
CONECT   30   27   32   45                                                  
CONECT   31   28   33   46                                                  
CONECT   32   30   34   47                                                  
CONECT   33   31   35   48                                                  
CONECT   34   32   37   49                                                  
CONECT   35   33   38   50                                                  
CONECT   36   18   51   55                                                  
CONECT   37   34   52   53                                                  
CONECT   38   35   54   55                                                  
CONECT   39    4   11   23   24                                             
CONECT   40    5   20   25   29                                             
CONECT   41   15                                                            
CONECT   42   16                                                            
CONECT   43   26                                                            
CONECT   44   29                                                            
CONECT   45   30                                                            
CONECT   46   31                                                            
CONECT   47   32                                                            
CONECT   48   33                                                            
CONECT   49   34                                                            
CONECT   50   35                                                            
CONECT   51   36                                                            
CONECT   52   21   37                                                       
CONECT   53   27   37                                                       
CONECT   54   28   38                                                       
CONECT   55   36   38                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

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3D PDB for NP0335520 (1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-b-D-glucosyl ester)
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SMILES for NP0335520 (1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-b-D-glucosyl ester)
CC(C(O)C\C(C)=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O)C1CCC2C3CC=C4CC(CC(O)C4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O
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INCHI for NP0335520 (1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-b-D-glucosyl ester)
InChI=1/C40H64O15/c1-17(18(2)36(51)55-38-35(50)33(48)31(46)28(16-42)54-38)12-26(43)19(3)23-8-9-24-22-7-6-20-13-21(52-37-34(49)32(47)30(45)27(15-41)53-37)14-29(44)40(20,5)25(22)10-11-39(23,24)4/h6,19,21-35,37-38,41-50H,7-16H2,1-5H3/b18-17-
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View in JSmol
Synonyms
ValueSource
1a,3b,22R-Trihydroxyergosta-5,24E-dien-26-Oate 3-O-b-D-glucoside 26-O-b-D-glucosyl esterGenerator
1a,3b,22R-Trihydroxyergosta-5,24E-dien-26-Oic acid 3-O-b-D-glucoside 26-O-b-D-glucosyl esterGenerator
1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-Oate 3-O-b-D-glucoside 26-O-b-D-glucosyl esterGenerator
1Α,3β,22R-trihydroxyergosta-5,24E-dien-26-Oate 3-O-b-D-glucoside 26-O-b-D-glucosyl esterGenerator
1Α,3β,22R-trihydroxyergosta-5,24E-dien-26-Oic acid 3-O-b-D-glucoside 26-O-b-D-glucosyl esterGenerator
Chemical FormulaC40H64O15
Average Mass784.9370 Da
Monoisotopic Mass784.42452 Da
IUPAC Name3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2Z)-5-hydroxy-6-(9-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl)-2,3-dimethylhept-2-enoate
Traditional Name3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2Z)-5-hydroxy-6-(9-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl)-2,3-dimethylhept-2-enoate
CAS Registry NumberNot Available
SMILES
CC(C(O)C\C(C)=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O)C1CCC2C3CC=C4CC(CC(O)C4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1/C40H64O15/c1-17(18(2)36(51)55-38-35(50)33(48)31(46)28(16-42)54-38)12-26(43)19(3)23-8-9-24-22-7-6-20-13-21(52-37-34(49)32(47)30(45)27(15-41)53-37)14-29(44)40(20,5)25(22)10-11-39(23,24)4/h6,19,21-35,37-38,41-50H,7-16H2,1-5H3/b18-17-
InChI KeyJPXWUHUTNQDPDE-ZCXUNETKNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSteroids and steroid derivatives  
Sub ClassSteroidal glycosides  
Direct ParentSteroidal glycosides  
Alternative Parents
Substituents
  • Diterpene glycoside
    • 

  • Ergostane-skeleton
    • 

  • Steroidal glycoside
    • 

  • Dihydroxy bile acid, alcohol, or derivatives
    • 

  • Hydroxy bile acid, alcohol, or derivatives
    • 

  • Bile acid, alcohol, or derivatives
    • 

  • 22-hydroxysteroid
    • 

  • Diterpenoid
    • 

  • 1-hydroxysteroid
    • 

  • Hydroxysteroid
    • 

  • Delta-5-steroid
    • 

  • Terpene glycoside
    • 

  • O-glycosyl compound
    • 

  • Glycosyl compound
    • 

  • Oxane
    • 

  • Monosaccharide
    • 

  • Cyclic alcohol
    • 

  • Enoate ester
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Carboxylic acid derivative
    • 

  • Polyol
    • 

  • Acetal
    • 

  • Oxacycle
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organoheterocyclic compound
    • 

  • Organooxygen compound
    • 

  • Primary alcohol
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.28ChemAxon
pKa (Strongest Acidic)11.9ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area256.29 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity195.37 m³·mol⁻¹ChemAxon
Polarizability85.59 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available