Hmdb loader

Showing metabocard for 1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-b-D-glucosyl ester (HMDB0040398)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:55:40 UTC
Update Date2022-03-07 02:56:35 UTC
HMDB IDHMDB0040398
Secondary Accession Numbers
  • HMDB40398
Metabolite 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 a small amount of 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
Data?1563863546
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040398 (1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-b-D-glucosyl ester)

  Mrv0541 05061311482D          

 55 60  0  0  0  0            999 V2000
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M  END
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3D MOL for HMDB0040398 (1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-b-D-glucosyl ester)

HMDB0040398
     RDKit          3D
1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 2...
119124  0  0  0  0  0  0  0  0999 V2000
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   -0.1694   -2.4644    1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3480   -1.3335   -1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 55119  1  0
M  END
Download

3D SDF for HMDB0040398 (1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-b-D-glucosyl ester)

  Mrv0541 05061311482D          

 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
 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
 26 19  1  0  0  0  0
 27 15  1  0  0  0  0
 28 16  1  0  0  0  0
 29 14  1  0  0  0  0
 30 27  1  0  0  0  0
 31 28  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 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
 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
 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
 52 37  1  0  0  0  0
 53 27  1  0  0  0  0
 53 37  1  0  0  0  0
 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
> <DATABASE_ID>
HMDB0040398

> <DATABASE_NAME>
hmdb

> <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=1S/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-ZCXUNETKSA-N

> <FORMULA>
C40H64O15

> <MOLECULAR_WEIGHT>
784.9272

> <EXACT_MASS>
784.424521378

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
85.63306145532286

> <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-(3-hydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)-2,3-dimethylhept-2-enoate

> <ALOGPS_LOGP>
-0.26

> <JCHEM_LOGP>
-0.27557685566666534

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.423861663676384

> <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

> <ALOGPS_SOLUBILITY>
3.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2Z)-5-hydroxy-6-(3-hydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)-2,3-dimethylhept-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0040398 (1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-b-D-glucosyl ester)

HMDB0040398
     RDKit          3D
1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 2...
119124  0  0  0  0  0  0  0  0999 V2000
   -3.4846   -2.9349   -1.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6578   -2.0557   -1.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0677   -1.9286    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4519   -0.9765    1.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2153   -1.1670    2.3201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0431   -0.9903    1.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8161   -2.3665    2.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9609   -0.7601    0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0890    0.5585   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558    0.6510   -0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1071   -0.3320   -0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5411   -0.1724   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1140   -1.2932   -1.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5835   -1.3719   -0.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2984   -0.9006   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7821   -0.9910    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2829    0.4465    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3230    0.7251    0.8736 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5498    0.8352    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5511   -0.0053    0.7648 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5039   -0.0677   -0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0926   -1.1457   -1.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0532   -2.3388   -0.5066 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8631    1.2053   -0.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7315    1.0224   -2.2947 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1306    2.4313   -0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9800    3.4471   -0.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1239    3.2139    0.4992 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1857    1.2606    1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1655   -0.1758    1.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180   -1.3899    1.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067   -1.4145    1.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5861   -0.3865    1.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    0.9372    1.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3195   -1.4986   -2.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8124   -1.8190   -3.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4497   -0.6303   -2.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0458   -0.1307   -3.1057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9632   -0.2775   -0.8796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0699    0.5608   -0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8338    1.6795    0.0921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9993    2.1993    0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8675    3.7016    0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7921    4.1227    1.4940 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2160    1.9052   -0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3223    2.4956    0.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4815    0.4260   -0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9805    0.1463   -1.5678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1733   -0.3082   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1706   -1.5061   -0.8315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7536   -2.3119   -2.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2013   -1.9349    0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8193    0.0539    0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7961   -0.4855    2.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9577   -0.2904    2.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2157   -2.2626    3.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8356   -2.6800    2.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3933   -3.1029    1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7567   -1.5439   -0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562    0.4461   -1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1967    1.4419    0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2913    1.6339   -0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8431    0.3570   -2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1635   -1.3591   -0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8047    0.7848   -0.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372   -1.1170   -2.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6915   -2.2756   -0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1611   -1.8776   -1.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1480   -1.6208   -0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1022   -1.5103    1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8071    0.4464   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4551    0.6921   -0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4144   -0.4976    0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8764   -1.2251   -2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1470   -0.9409   -1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1862   -2.7625   -0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9691    1.4307   -0.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5527    1.1451   -2.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5694    2.8807   -1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8665    3.2420   -0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6465    2.2341    1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6946    3.1645   -0.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5320    1.0433   -0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4111    2.4413   -0.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7977    1.4540    1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0972    2.5974    0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2504   -0.5979    2.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0877   -1.9182    2.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6745   -0.3835    3.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8264    0.7171    1.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0363   -2.3292    1.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840   -1.3733    2.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1719   -1.2391    3.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1694   -2.4644    1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7420    1.1987    2.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3787    1.8089    1.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271    0.9718    2.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9549   -2.8832   -3.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3747   -1.1794   -4.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7546   -1.5405   -3.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4216    0.8730   -1.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0982    1.8002    1.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7904    4.1757    1.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7219    4.1506   -0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0635    3.4670    1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0859    2.3845   -1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5101    1.9598    1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2150    0.0548    0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3321   -0.7732   -1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0497   -0.5093    0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3480   -1.3335   -1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0040398 (1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-b-D-glucosyl ester)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      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
Download

3D PDB for HMDB0040398 (1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-b-D-glucosyl ester)

COMPND    HMDB0040398
HETATM    1  C1  UNL     1      -3.485  -2.935  -1.631  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.658  -2.056  -1.233  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.068  -1.929   0.160  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.452  -0.976   1.069  1.00  0.00           C  
HETATM    5  O1  UNL     1      -5.215  -1.167   2.320  1.00  0.00           O  
HETATM    6  C5  UNL     1      -3.043  -0.990   1.505  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.816  -2.366   2.218  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.961  -0.760   0.567  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.089   0.558  -0.224  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.756   0.651  -0.949  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.107  -0.332  -0.199  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.541  -0.172  -0.250  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.114  -1.293  -1.120  1.00  0.00           C  
HETATM   14  C13 UNL     1       3.584  -1.372  -0.984  1.00  0.00           C  
HETATM   15  C14 UNL     1       4.298  -0.901  -0.005  1.00  0.00           C  
HETATM   16  C15 UNL     1       5.782  -0.991   0.108  1.00  0.00           C  
HETATM   17  C16 UNL     1       6.283   0.446   0.032  1.00  0.00           C  
HETATM   18  O2  UNL     1       7.323   0.725   0.874  1.00  0.00           O  
HETATM   19  C17 UNL     1       8.550   0.835   0.353  1.00  0.00           C  
HETATM   20  O3  UNL     1       9.551  -0.005   0.765  1.00  0.00           O  
HETATM   21  C18 UNL     1      10.504  -0.068  -0.245  1.00  0.00           C  
HETATM   22  C19 UNL     1      10.093  -1.146  -1.259  1.00  0.00           C  
HETATM   23  O4  UNL     1      10.053  -2.339  -0.507  1.00  0.00           O  
HETATM   24  C20 UNL     1      10.863   1.205  -0.899  1.00  0.00           C  
HETATM   25  O5  UNL     1      10.731   1.022  -2.295  1.00  0.00           O  
HETATM   26  C21 UNL     1      10.131   2.431  -0.526  1.00  0.00           C  
HETATM   27  O6  UNL     1      10.980   3.447  -0.071  1.00  0.00           O  
HETATM   28  C22 UNL     1       9.079   2.235   0.543  1.00  0.00           C  
HETATM   29  O7  UNL     1       8.124   3.214   0.499  1.00  0.00           O  
HETATM   30  C23 UNL     1       5.170   1.382  -0.105  1.00  0.00           C  
HETATM   31  C24 UNL     1       4.186   1.261   1.078  1.00  0.00           C  
HETATM   32  O8  UNL     1       3.188   2.188   0.977  1.00  0.00           O  
HETATM   33  C25 UNL     1       3.644  -0.169   1.126  1.00  0.00           C  
HETATM   34  C26 UNL     1       4.152  -0.817   2.396  1.00  0.00           C  
HETATM   35  C27 UNL     1       2.165  -0.176   1.115  1.00  0.00           C  
HETATM   36  C28 UNL     1       1.618  -1.390   1.870  1.00  0.00           C  
HETATM   37  C29 UNL     1       0.107  -1.415   1.948  1.00  0.00           C  
HETATM   38  C30 UNL     1      -0.586  -0.387   1.175  1.00  0.00           C  
HETATM   39  C31 UNL     1      -0.715   0.937   1.835  1.00  0.00           C  
HETATM   40  C32 UNL     1      -5.319  -1.499  -2.260  1.00  0.00           C  
HETATM   41  C33 UNL     1      -4.812  -1.819  -3.642  1.00  0.00           C  
HETATM   42  C34 UNL     1      -6.450  -0.630  -2.073  1.00  0.00           C  
HETATM   43  O9  UNL     1      -7.046  -0.131  -3.106  1.00  0.00           O  
HETATM   44  O10 UNL     1      -6.963  -0.277  -0.880  1.00  0.00           O  
HETATM   45  C35 UNL     1      -8.070   0.561  -0.662  1.00  0.00           C  
HETATM   46  O11 UNL     1      -7.834   1.679   0.092  1.00  0.00           O  
HETATM   47  C36 UNL     1      -8.999   2.199   0.652  1.00  0.00           C  
HETATM   48  C37 UNL     1      -8.868   3.702   0.720  1.00  0.00           C  
HETATM   49  O12 UNL     1      -7.792   4.123   1.494  1.00  0.00           O  
HETATM   50  C38 UNL     1     -10.216   1.905  -0.196  1.00  0.00           C  
HETATM   51  O13 UNL     1     -11.322   2.496   0.412  1.00  0.00           O  
HETATM   52  C39 UNL     1     -10.482   0.426  -0.304  1.00  0.00           C  
HETATM   53  O14 UNL     1     -10.980   0.146  -1.568  1.00  0.00           O  
HETATM   54  C40 UNL     1      -9.173  -0.308  -0.091  1.00  0.00           C  
HETATM   55  O15 UNL     1      -9.171  -1.506  -0.831  1.00  0.00           O  
HETATM   56  H1  UNL     1      -2.754  -2.312  -2.161  1.00  0.00           H  
HETATM   57  H2  UNL     1      -3.842  -3.729  -2.328  1.00  0.00           H  
HETATM   58  H3  UNL     1      -3.084  -3.432  -0.751  1.00  0.00           H  
HETATM   59  H4  UNL     1      -6.201  -1.935   0.220  1.00  0.00           H  
HETATM   60  H5  UNL     1      -4.892  -3.022   0.553  1.00  0.00           H  
HETATM   61  H6  UNL     1      -4.819   0.054   0.782  1.00  0.00           H  
HETATM   62  H7  UNL     1      -4.796  -0.486   2.914  1.00  0.00           H  
HETATM   63  H8  UNL     1      -2.958  -0.290   2.379  1.00  0.00           H  
HETATM   64  H9  UNL     1      -2.216  -2.263   3.122  1.00  0.00           H  
HETATM   65  H10 UNL     1      -3.836  -2.680   2.615  1.00  0.00           H  
HETATM   66  H11 UNL     1      -2.393  -3.103   1.553  1.00  0.00           H  
HETATM   67  H12 UNL     1      -1.757  -1.544  -0.174  1.00  0.00           H  
HETATM   68  H13 UNL     1      -2.856   0.446  -1.021  1.00  0.00           H  
HETATM   69  H14 UNL     1      -2.197   1.442   0.376  1.00  0.00           H  
HETATM   70  H15 UNL     1      -0.291   1.634  -0.896  1.00  0.00           H  
HETATM   71  H16 UNL     1      -0.843   0.357  -2.016  1.00  0.00           H  
HETATM   72  H17 UNL     1      -0.164  -1.359  -0.639  1.00  0.00           H  
HETATM   73  H18 UNL     1       1.805   0.785  -0.783  1.00  0.00           H  
HETATM   74  H19 UNL     1       1.837  -1.117  -2.179  1.00  0.00           H  
HETATM   75  H20 UNL     1       1.691  -2.276  -0.837  1.00  0.00           H  
HETATM   76  H21 UNL     1       4.161  -1.878  -1.783  1.00  0.00           H  
HETATM   77  H22 UNL     1       6.148  -1.621  -0.737  1.00  0.00           H  
HETATM   78  H23 UNL     1       6.102  -1.510   1.020  1.00  0.00           H  
HETATM   79  H24 UNL     1       6.807   0.446  -0.995  1.00  0.00           H  
HETATM   80  H25 UNL     1       8.455   0.692  -0.770  1.00  0.00           H  
HETATM   81  H26 UNL     1      11.414  -0.498   0.232  1.00  0.00           H  
HETATM   82  H27 UNL     1      10.876  -1.225  -2.029  1.00  0.00           H  
HETATM   83  H28 UNL     1       9.147  -0.941  -1.749  1.00  0.00           H  
HETATM   84  H29 UNL     1       9.186  -2.762  -0.718  1.00  0.00           H  
HETATM   85  H30 UNL     1      11.969   1.431  -0.773  1.00  0.00           H  
HETATM   86  H31 UNL     1      11.553   1.145  -2.791  1.00  0.00           H  
HETATM   87  H32 UNL     1       9.569   2.881  -1.398  1.00  0.00           H  
HETATM   88  H33 UNL     1      11.866   3.242  -0.514  1.00  0.00           H  
HETATM   89  H34 UNL     1       9.646   2.234   1.516  1.00  0.00           H  
HETATM   90  H35 UNL     1       7.695   3.164  -0.391  1.00  0.00           H  
HETATM   91  H36 UNL     1       4.532   1.043  -0.981  1.00  0.00           H  
HETATM   92  H37 UNL     1       5.411   2.441  -0.171  1.00  0.00           H  
HETATM   93  H38 UNL     1       4.798   1.454   1.976  1.00  0.00           H  
HETATM   94  H39 UNL     1       3.097   2.597   0.089  1.00  0.00           H  
HETATM   95  H40 UNL     1       5.250  -0.598   2.561  1.00  0.00           H  
HETATM   96  H41 UNL     1       4.088  -1.918   2.344  1.00  0.00           H  
HETATM   97  H42 UNL     1       3.674  -0.384   3.301  1.00  0.00           H  
HETATM   98  H43 UNL     1       1.826   0.717   1.654  1.00  0.00           H  
HETATM   99  H44 UNL     1       2.036  -2.329   1.439  1.00  0.00           H  
HETATM  100  H45 UNL     1       1.984  -1.373   2.916  1.00  0.00           H  
HETATM  101  H46 UNL     1      -0.172  -1.239   3.044  1.00  0.00           H  
HETATM  102  H47 UNL     1      -0.169  -2.464   1.755  1.00  0.00           H  
HETATM  103  H48 UNL     1      -1.742   1.199   2.204  1.00  0.00           H  
HETATM  104  H49 UNL     1      -0.379   1.809   1.240  1.00  0.00           H  
HETATM  105  H50 UNL     1      -0.127   0.972   2.817  1.00  0.00           H  
HETATM  106  H51 UNL     1      -4.955  -2.883  -3.839  1.00  0.00           H  
HETATM  107  H52 UNL     1      -5.375  -1.179  -4.355  1.00  0.00           H  
HETATM  108  H53 UNL     1      -3.755  -1.541  -3.761  1.00  0.00           H  
HETATM  109  H54 UNL     1      -8.422   0.873  -1.667  1.00  0.00           H  
HETATM  110  H55 UNL     1      -9.098   1.800   1.675  1.00  0.00           H  
HETATM  111  H56 UNL     1      -9.790   4.176   1.139  1.00  0.00           H  
HETATM  112  H57 UNL     1      -8.722   4.151  -0.280  1.00  0.00           H  
HETATM  113  H58 UNL     1      -7.064   3.467   1.318  1.00  0.00           H  
HETATM  114  H59 UNL     1     -10.086   2.384  -1.185  1.00  0.00           H  
HETATM  115  H60 UNL     1     -11.510   1.960   1.227  1.00  0.00           H  
HETATM  116  H61 UNL     1     -11.215   0.055   0.445  1.00  0.00           H  
HETATM  117  H62 UNL     1     -11.332  -0.773  -1.665  1.00  0.00           H  
HETATM  118  H63 UNL     1      -9.050  -0.509   0.977  1.00  0.00           H  
HETATM  119  H64 UNL     1      -9.348  -1.333  -1.789  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3   40   40
CONECT    3    4   59   60
CONECT    4    5    6   61
CONECT    5   62
CONECT    6    7    8   63
CONECT    7   64   65   66
CONECT    8    9   38   67
CONECT    9   10   68   69
CONECT   10   11   70   71
CONECT   11   12   38   72
CONECT   12   13   35   73
CONECT   13   14   74   75
CONECT   14   15   15   76
CONECT   15   16   33
CONECT   16   17   77   78
CONECT   17   18   30   79
CONECT   18   19
CONECT   19   20   28   80
CONECT   20   21
CONECT   21   22   24   81
CONECT   22   23   82   83
CONECT   23   84
CONECT   24   25   26   85
CONECT   25   86
CONECT   26   27   28   87
CONECT   27   88
CONECT   28   29   89
CONECT   29   90
CONECT   30   31   91   92
CONECT   31   32   33   93
CONECT   32   94
CONECT   33   34   35
CONECT   34   95   96   97
CONECT   35   36   98
CONECT   36   37   99  100
CONECT   37   38  101  102
CONECT   38   39
CONECT   39  103  104  105
CONECT   40   41   42
CONECT   41  106  107  108
CONECT   42   43   43   44
CONECT   44   45
CONECT   45   46   54  109
CONECT   46   47
CONECT   47   48   50  110
CONECT   48   49  111  112
CONECT   49  113
CONECT   50   51   52  114
CONECT   51  115
CONECT   52   53   54  116
CONECT   53  117
CONECT   54   55  118
CONECT   55  119
END
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SMILES for HMDB0040398 (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 HMDB0040398 (1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-b-D-glucosyl ester)

InChI=1S/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 JSmolView NMR AssignmentsView Stereo Labels
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
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl (2Z)-5-hydroxy-6-(3-hydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)-2,3-dimethylhept-2-enoic acidGenerator
Chemical FormulaC40H64O15
Average Molecular Weight784.9272
Monoisotopic Molecular Weight784.424521378
IUPAC Name3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2Z)-5-hydroxy-6-(3-hydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)-2,3-dimethylhept-2-enoate
Traditional Name3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2Z)-5-hydroxy-6-(3-hydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)-2,3-dimethylhept-2-enoate
CAS Registry Number155510-72-8
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=1S/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-ZCXUNETKSA-N
Chemical Taxonomy
Description 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
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020130
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752809
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.