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Showing metabocard for Durupcoside A (HMDB0030977)

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enzymes (6) Show 6 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:40:10 UTC
Update Date2022-03-07 02:52:46 UTC
HMDB IDHMDB0030977
Secondary Accession Numbers
  • HMDB30977
Metabolite Identification
Common NameDurupcoside A
DescriptionDurupcoside A belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a small amount of articles have been published on Durupcoside A.
Structure
Data?1563862065
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030977 (Durupcoside A)


  Mrv0541 05061305382D          

 65 72  0  0  0  0            999 V2000
   11.6712    1.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6107    1.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3844   -3.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3238   -3.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5686   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8594   -2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3331   -2.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9975   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2831   -3.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1397   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8541   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9975   -2.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8554    0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4265   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8555   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1409   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4265    0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9963    1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4648    1.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7120   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4265   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7107    0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8554   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8542   -3.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0030977 (Durupcoside A)

HMDB0030977
     RDKit          3D
Durupcoside A
139146  0  0  0  0  0  0  0  0999 V2000
   10.2790   -2.1033    1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4694   -0.8536    1.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2389   -0.8145    2.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2156    0.3257    0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5279    1.5780    0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3454    1.1773   -0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9819    0.6608   -1.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8638    1.3435   -2.5453 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7264   -0.4822   -1.6556 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4554    2.3365   -0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2813    1.9528   -1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4906    0.7580   -0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5639   -0.2873   -2.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0663    0.3737    0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2375    0.1107    1.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7853    0.1274    1.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2991    0.0111   -0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0317    0.5809    0.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500   -0.0702    0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0214    0.1205   -0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5540   -2.4310    1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9551   -2.3528    1.7058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1737   -0.1821   -1.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5803    0.8197   -2.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5184   -1.5544   -2.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2897   -0.0897   -1.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3482    1.0938   -2.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9880    1.0419   -0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9109    2.4485   -0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5113    0.2858    0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1182   -1.0647    0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9323   -2.5506    0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3376   -1.8140    0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1662   -2.8445    1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9682    0.1866    3.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1215   -1.2281    3.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4030   -1.5280    3.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8829    0.6040    1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9872    0.0707    0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2490    2.2024   -0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1930    2.0968    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3984   -1.2123   -2.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0843    3.0141   -1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2174    2.9742    0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6653    2.8929   -1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6105    1.7832   -2.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4962    0.2979   -3.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519   -0.7732   -2.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   -1.1160   -1.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249   -0.1823    2.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3379   -0.7449    1.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3496    1.0228    1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7309   -0.9753   -0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5533   -1.7438    1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478   -2.1100   -0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5064   -2.2738   -0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0030977 (Durupcoside A)


  Mrv0541 05061305382D          

 65 72  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0030977

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(OC7OC(CO)C(O)C7O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C47H74O18/c1-42(2)14-16-47(41(58)59)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-35(64-39-32(54)30(52)28(50)23(19-48)60-39)33(55)34(36(65-40)37(56)57)63-38-31(53)29(51)24(20-49)61-38/h8,22-36,38-40,48-55H,9-20H2,1-7H3,(H,56,57)(H,58,59)

> <INCHI_KEY>
LEMZAMJTVJRKGV-UHFFFAOYSA-N

> <FORMULA>
C47H74O18

> <MOLECULAR_WEIGHT>
927.0797

> <EXACT_MASS>
926.487515564

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
99.55655105196344

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
2.2329359763333336

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.762942392279429

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3686186620015706

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678622842901394

> <JCHEM_POLAR_SURFACE_AREA>
291.82

> <JCHEM_REFRACTIVITY>
224.76930000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0030977 (Durupcoside A)

HMDB0030977
     RDKit          3D
Durupcoside A
139146  0  0  0  0  0  0  0  0999 V2000
   10.2790   -2.1033    1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4694   -0.8536    1.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2389   -0.8145    2.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2156    0.3257    0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5279    1.5780    0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3454    1.1773   -0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9819    0.6608   -1.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8638    1.3435   -2.5453 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7264   -0.4822   -1.6556 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4554    2.3365   -0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2813    1.9528   -1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4906    0.7580   -0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5639   -0.2873   -2.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0663    0.3737    0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2375    0.1107    1.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7853    0.1274    1.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2991    0.0111   -0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477   -0.1937   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6302   -1.6720    0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0317    0.5809    0.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500   -0.0702    0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0214    0.1205   -0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1455   -0.6935   -0.5307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3002    0.0192   -0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0572   -0.0713   -1.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1902    0.7275   -1.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3727   -0.1417   -1.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3045   -1.3824   -1.9850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6415    0.4180   -1.7639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2794    1.6288   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5999    2.1167   -0.3489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6373    3.4954   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3502    4.0172    0.6721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5683    3.3355    0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6038    3.7373    1.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7567    2.9916    1.2061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9457    3.8215   -0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4705    5.0977   -0.7558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5702    3.9016   -1.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2991    5.1726   -2.0278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0476    0.9463    0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2437    0.6368    1.5629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1464   -0.2796    0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7979   -1.4553    0.7148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5540   -2.4310    1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0740   -3.6162    1.0823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0459   -4.4718    0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3402   -5.7314    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2477   -6.6591   -0.3782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0199   -4.9119    1.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9820   -6.2789    1.9107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8159   -4.0824    2.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7919   -4.2924    3.8662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8060   -2.6424    2.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9551   -2.3528    1.7058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1737   -0.1821   -1.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5803    0.8197   -2.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5184   -1.5544   -2.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2897   -0.0897   -1.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411    1.1873   -2.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3482    1.0938   -2.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9880    1.0419   -0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9109    2.4485   -0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5113    0.2858    0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1182   -1.0647    0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9323   -2.5506    0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3376   -1.8140    0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1662   -2.8445    1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9682    0.1866    3.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1215   -1.2281    3.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4030   -1.5280    3.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8829    0.6040    1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9872    0.0707    0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2490    2.2024   -0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1930    2.0968    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3984   -1.2123   -2.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0843    3.0141   -1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2174    2.9742    0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6653    2.8929   -1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6105    1.7832   -2.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4962    0.2979   -3.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519   -0.7732   -2.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   -1.1160   -1.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249   -0.1823    2.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3379   -0.7449    1.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3496    1.0228    1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7309   -0.9753   -0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5533   -1.7438    1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478   -2.1100   -0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5064   -2.2738   -0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4031    0.4539    1.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8241    1.6233    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.5101    1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532   -1.1039    1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996    1.1798   -0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0391    1.1075   -0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1080    1.4044   -2.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2857    0.1110   -2.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6216    2.5136   -0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6678    3.9840   -0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4457    2.2444    0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9012    4.7988    1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2885    3.4552    2.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1032    3.2920    0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6163    3.1237   -1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7878    5.8120   -0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8268    5.7503   -1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0030977 (Durupcoside A)

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      21.786   3.197   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.807   3.197   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.784  -6.862   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.804  -6.862   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.128  -1.833   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.404  -4.143   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.422  -4.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.795  -0.293   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.462  -1.063   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.462  -5.683   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.461  -3.373   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.794  -2.603   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.795  -4.913   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.130   1.247   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.463  -3.373   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.130  -0.293   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.796  -2.603   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.463   1.247   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.460   2.017   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.468   2.553   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.129  -1.063   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.463  -0.293   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.793   1.247   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.562   1.307   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.128  -4.913   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.462  -2.603   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.461  -4.913   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.127   2.017   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.022   1.307   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.461   1.247   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.546  -0.158   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.461  -0.293   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.460  -2.603   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.126  -3.373   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.793  -3.373   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.126  -4.913   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.792  -5.683   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.792  -1.063   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.127  -1.063   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.793  -4.913   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.130  -1.833   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      20.797   2.017   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.795  -5.683   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.128  -3.373   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      18.129  -2.603   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      16.796  -3.373   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      20.797  -1.063   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       7.460   3.557   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       5.841   3.960   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      10.127   3.557   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       3.117   2.553   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      12.794   2.017   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       2.082  -0.633   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      12.795  -1.063   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       7.460  -1.063   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       3.459  -4.913   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       4.792  -7.223   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      22.130  -3.373   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      23.464  -1.063   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       8.793  -0.293   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       6.038  -0.157   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      10.127  -5.683   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       4.792  -2.603   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      10.127  -2.603   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       7.460  -5.683   0.000  0.00  0.00           O+0
CONECT    1   42                                                            
CONECT    2   42                                                            
CONECT    3   43                                                            
CONECT    4   43                                                            
CONECT    5   44                                                            
CONECT    6   45                                                            
CONECT    7   46                                                            
CONECT    8    9   21                                                       
CONECT    9    8   26                                                       
CONECT   10   13   25                                                       
CONECT   11   12   27                                                       
CONECT   12   11   44                                                       
CONECT   13   10   46                                                       
CONECT   14   16   42                                                       
CONECT   15   17   45                                                       
CONECT   16   14   47                                                       
CONECT   17   15   47                                                       
CONECT   18   22   42                                                       
CONECT   19   23   48                                                       
CONECT   20   24   49                                                       
CONECT   21    8   22   45                                                  
CONECT   22   18   21   47                                                  
CONECT   23   19   28   60                                                  
CONECT   24   20   29   61                                                  
CONECT   25   10   43   44                                                  
CONECT   26    9   44   46                                                  
CONECT   27   11   43   62                                                  
CONECT   28   23   30   50                                                  
CONECT   29   24   31   51                                                  
CONECT   30   28   32   52                                                  
CONECT   31   29   38   53                                                  
CONECT   32   30   39   54                                                  
CONECT   33   34   35   55                                                  
CONECT   34   33   36   63                                                  
CONECT   35   33   40   64                                                  
CONECT   36   34   37   65                                                  
CONECT   37   36   56   57                                                  
CONECT   38   31   61   63                                                  
CONECT   39   32   60   64                                                  
CONECT   40   35   62   65                                                  
CONECT   41   47   58   59                                                  
CONECT   42    1    2   14   18                                             
CONECT   43    3    4   25   27                                             
CONECT   44    5   12   25   26                                             
CONECT   45    6   15   21   46                                             
CONECT   46    7   13   26   45                                             
CONECT   47   16   17   22   41                                             
CONECT   48   19                                                            
CONECT   49   20                                                            
CONECT   50   28                                                            
CONECT   51   29                                                            
CONECT   52   30                                                            
CONECT   53   31                                                            
CONECT   54   32                                                            
CONECT   55   33                                                            
CONECT   56   37                                                            
CONECT   57   37                                                            
CONECT   58   41                                                            
CONECT   59   41                                                            
CONECT   60   23   39                                                       
CONECT   61   24   38                                                       
CONECT   62   27   40                                                       
CONECT   63   34   38                                                       
CONECT   64   35   39                                                       
CONECT   65   36   40                                                       
MASTER        0    0    0    0    0    0    0    0   65    0  144    0
END
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3D PDB for HMDB0030977 (Durupcoside A)

COMPND    HMDB0030977
HETATM    1  C1  UNL     1      10.279  -2.103   1.087  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.469  -0.854   1.329  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.239  -0.814   2.852  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.216   0.326   0.943  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.528   1.578   0.561  1.00  0.00           C  
HETATM    6  C6  UNL     1       8.345   1.177  -0.293  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.982   0.661  -1.471  1.00  0.00           C  
HETATM    8  O1  UNL     1       8.864   1.343  -2.545  1.00  0.00           O  
HETATM    9  O2  UNL     1       9.726  -0.482  -1.656  1.00  0.00           O  
HETATM   10  C8  UNL     1       7.455   2.336  -0.639  1.00  0.00           C  
HETATM   11  C9  UNL     1       6.281   1.953  -1.449  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.491   0.758  -0.980  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.564  -0.287  -2.051  1.00  0.00           C  
HETATM   14  C12 UNL     1       6.066   0.374   0.311  1.00  0.00           C  
HETATM   15  C13 UNL     1       5.237   0.111   1.287  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.785   0.127   1.346  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.299   0.011  -0.109  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.848  -0.194  -0.155  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.630  -1.672   0.280  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.032   0.581   0.837  1.00  0.00           C  
HETATM   21  C19 UNL     1      -0.350  -0.070   0.816  1.00  0.00           C  
HETATM   22  C20 UNL     1      -1.021   0.120  -0.516  1.00  0.00           C  
HETATM   23  O3  UNL     1      -2.146  -0.693  -0.531  1.00  0.00           O  
HETATM   24  C21 UNL     1      -3.300   0.019  -0.476  1.00  0.00           C  
HETATM   25  O4  UNL     1      -4.057  -0.071  -1.642  1.00  0.00           O  
HETATM   26  C22 UNL     1      -5.190   0.728  -1.579  1.00  0.00           C  
HETATM   27  C23 UNL     1      -6.373  -0.142  -1.786  1.00  0.00           C  
HETATM   28  O5  UNL     1      -6.304  -1.382  -1.985  1.00  0.00           O  
HETATM   29  O6  UNL     1      -7.642   0.418  -1.764  1.00  0.00           O  
HETATM   30  C24 UNL     1      -5.279   1.629  -0.398  1.00  0.00           C  
HETATM   31  O7  UNL     1      -6.600   2.117  -0.349  1.00  0.00           O  
HETATM   32  C25 UNL     1      -6.637   3.495  -0.435  1.00  0.00           C  
HETATM   33  O8  UNL     1      -7.350   4.017   0.672  1.00  0.00           O  
HETATM   34  C26 UNL     1      -8.568   3.336   0.479  1.00  0.00           C  
HETATM   35  C27 UNL     1      -9.604   3.737   1.507  1.00  0.00           C  
HETATM   36  O9  UNL     1     -10.757   2.992   1.206  1.00  0.00           O  
HETATM   37  C28 UNL     1      -8.946   3.822  -0.905  1.00  0.00           C  
HETATM   38  O10 UNL     1      -9.471   5.098  -0.756  1.00  0.00           O  
HETATM   39  C29 UNL     1      -7.570   3.902  -1.570  1.00  0.00           C  
HETATM   40  O11 UNL     1      -7.299   5.173  -2.028  1.00  0.00           O  
HETATM   41  C30 UNL     1      -5.048   0.946   0.936  1.00  0.00           C  
HETATM   42  O12 UNL     1      -6.244   0.637   1.563  1.00  0.00           O  
HETATM   43  C31 UNL     1      -4.146  -0.280   0.748  1.00  0.00           C  
HETATM   44  O13 UNL     1      -4.798  -1.455   0.715  1.00  0.00           O  
HETATM   45  C32 UNL     1      -4.554  -2.431   1.613  1.00  0.00           C  
HETATM   46  O14 UNL     1      -4.074  -3.616   1.082  1.00  0.00           O  
HETATM   47  C33 UNL     1      -5.046  -4.472   0.598  1.00  0.00           C  
HETATM   48  C34 UNL     1      -4.340  -5.731   0.129  1.00  0.00           C  
HETATM   49  O15 UNL     1      -5.248  -6.659  -0.378  1.00  0.00           O  
HETATM   50  C35 UNL     1      -6.020  -4.912   1.666  1.00  0.00           C  
HETATM   51  O16 UNL     1      -5.982  -6.279   1.911  1.00  0.00           O  
HETATM   52  C36 UNL     1      -5.816  -4.082   2.925  1.00  0.00           C  
HETATM   53  O17 UNL     1      -6.792  -4.292   3.866  1.00  0.00           O  
HETATM   54  C37 UNL     1      -5.806  -2.642   2.441  1.00  0.00           C  
HETATM   55  O18 UNL     1      -6.955  -2.353   1.706  1.00  0.00           O  
HETATM   56  C38 UNL     1      -0.174  -0.182  -1.696  1.00  0.00           C  
HETATM   57  C39 UNL     1      -0.580   0.820  -2.792  1.00  0.00           C  
HETATM   58  C40 UNL     1      -0.518  -1.554  -2.272  1.00  0.00           C  
HETATM   59  C41 UNL     1       1.290  -0.090  -1.512  1.00  0.00           C  
HETATM   60  C42 UNL     1       1.841   1.187  -2.127  1.00  0.00           C  
HETATM   61  C43 UNL     1       3.348   1.094  -2.238  1.00  0.00           C  
HETATM   62  C44 UNL     1       3.988   1.042  -0.884  1.00  0.00           C  
HETATM   63  C45 UNL     1       3.911   2.448  -0.317  1.00  0.00           C  
HETATM   64  C46 UNL     1       7.511   0.286   0.554  1.00  0.00           C  
HETATM   65  C47 UNL     1       8.118  -1.065   0.646  1.00  0.00           C  
HETATM   66  H1  UNL     1       9.932  -2.551   0.135  1.00  0.00           H  
HETATM   67  H2  UNL     1      11.338  -1.814   0.923  1.00  0.00           H  
HETATM   68  H3  UNL     1      10.166  -2.844   1.903  1.00  0.00           H  
HETATM   69  H4  UNL     1       8.968   0.187   3.191  1.00  0.00           H  
HETATM   70  H5  UNL     1      10.122  -1.228   3.392  1.00  0.00           H  
HETATM   71  H6  UNL     1       8.403  -1.528   3.062  1.00  0.00           H  
HETATM   72  H7  UNL     1      10.883   0.604   1.829  1.00  0.00           H  
HETATM   73  H8  UNL     1      10.987   0.071   0.159  1.00  0.00           H  
HETATM   74  H9  UNL     1      10.249   2.202  -0.017  1.00  0.00           H  
HETATM   75  H10 UNL     1       9.193   2.097   1.487  1.00  0.00           H  
HETATM   76  H11 UNL     1       9.398  -1.212  -2.273  1.00  0.00           H  
HETATM   77  H12 UNL     1       8.084   3.014  -1.291  1.00  0.00           H  
HETATM   78  H13 UNL     1       7.217   2.974   0.253  1.00  0.00           H  
HETATM   79  H14 UNL     1       5.665   2.893  -1.544  1.00  0.00           H  
HETATM   80  H15 UNL     1       6.610   1.783  -2.520  1.00  0.00           H  
HETATM   81  H16 UNL     1       5.496   0.298  -3.019  1.00  0.00           H  
HETATM   82  H17 UNL     1       6.552  -0.773  -2.153  1.00  0.00           H  
HETATM   83  H18 UNL     1       4.861  -1.116  -1.982  1.00  0.00           H  
HETATM   84  H19 UNL     1       5.725  -0.182   2.260  1.00  0.00           H  
HETATM   85  H20 UNL     1       3.338  -0.745   1.867  1.00  0.00           H  
HETATM   86  H21 UNL     1       3.350   1.023   1.830  1.00  0.00           H  
HETATM   87  H22 UNL     1       3.731  -0.975  -0.402  1.00  0.00           H  
HETATM   88  H23 UNL     1       1.553  -1.744   1.382  1.00  0.00           H  
HETATM   89  H24 UNL     1       0.748  -2.110  -0.163  1.00  0.00           H  
HETATM   90  H25 UNL     1       2.506  -2.274  -0.104  1.00  0.00           H  
HETATM   91  H26 UNL     1       1.403   0.454   1.860  1.00  0.00           H  
HETATM   92  H27 UNL     1       0.824   1.623   0.575  1.00  0.00           H  
HETATM   93  H28 UNL     1      -0.936   0.510   1.593  1.00  0.00           H  
HETATM   94  H29 UNL     1      -0.353  -1.104   1.197  1.00  0.00           H  
HETATM   95  H30 UNL     1      -1.400   1.180  -0.501  1.00  0.00           H  
HETATM   96  H31 UNL     1      -3.039   1.108  -0.410  1.00  0.00           H  
HETATM   97  H32 UNL     1      -5.108   1.404  -2.486  1.00  0.00           H  
HETATM   98  H33 UNL     1      -8.286   0.111  -2.491  1.00  0.00           H  
HETATM   99  H34 UNL     1      -4.622   2.514  -0.495  1.00  0.00           H  
HETATM  100  H35 UNL     1      -5.668   3.984  -0.528  1.00  0.00           H  
HETATM  101  H36 UNL     1      -8.446   2.244   0.415  1.00  0.00           H  
HETATM  102  H37 UNL     1      -9.901   4.799   1.399  1.00  0.00           H  
HETATM  103  H38 UNL     1      -9.288   3.455   2.514  1.00  0.00           H  
HETATM  104  H39 UNL     1     -11.103   3.292   0.343  1.00  0.00           H  
HETATM  105  H40 UNL     1      -9.616   3.124  -1.440  1.00  0.00           H  
HETATM  106  H41 UNL     1      -8.788   5.812  -0.799  1.00  0.00           H  
HETATM  107  H42 UNL     1      -7.565   3.151  -2.364  1.00  0.00           H  
HETATM  108  H43 UNL     1      -6.827   5.750  -1.381  1.00  0.00           H  
HETATM  109  H44 UNL     1      -4.546   1.698   1.592  1.00  0.00           H  
HETATM  110  H45 UNL     1      -6.969   0.382   0.968  1.00  0.00           H  
HETATM  111  H46 UNL     1      -3.445  -0.278   1.602  1.00  0.00           H  
HETATM  112  H47 UNL     1      -3.763  -2.107   2.349  1.00  0.00           H  
HETATM  113  H48 UNL     1      -5.525  -4.016  -0.281  1.00  0.00           H  
HETATM  114  H49 UNL     1      -3.718  -6.151   0.953  1.00  0.00           H  
HETATM  115  H50 UNL     1      -3.626  -5.460  -0.683  1.00  0.00           H  
HETATM  116  H51 UNL     1      -5.367  -6.427  -1.337  1.00  0.00           H  
HETATM  117  H52 UNL     1      -7.039  -4.674   1.293  1.00  0.00           H  
HETATM  118  H53 UNL     1      -6.015  -6.386   2.897  1.00  0.00           H  
HETATM  119  H54 UNL     1      -4.821  -4.319   3.302  1.00  0.00           H  
HETATM  120  H55 UNL     1      -6.413  -4.866   4.582  1.00  0.00           H  
HETATM  121  H56 UNL     1      -5.781  -1.984   3.324  1.00  0.00           H  
HETATM  122  H57 UNL     1      -7.652  -2.076   2.328  1.00  0.00           H  
HETATM  123  H58 UNL     1      -0.360   1.850  -2.535  1.00  0.00           H  
HETATM  124  H59 UNL     1      -1.710   0.748  -2.800  1.00  0.00           H  
HETATM  125  H60 UNL     1      -0.283   0.477  -3.792  1.00  0.00           H  
HETATM  126  H61 UNL     1      -1.072  -1.493  -3.236  1.00  0.00           H  
HETATM  127  H62 UNL     1       0.430  -2.108  -2.535  1.00  0.00           H  
HETATM  128  H63 UNL     1      -1.169  -2.139  -1.596  1.00  0.00           H  
HETATM  129  H64 UNL     1       1.790  -0.902  -2.126  1.00  0.00           H  
HETATM  130  H65 UNL     1       1.462   2.023  -1.557  1.00  0.00           H  
HETATM  131  H66 UNL     1       1.475   1.271  -3.169  1.00  0.00           H  
HETATM  132  H67 UNL     1       3.513   0.131  -2.776  1.00  0.00           H  
HETATM  133  H68 UNL     1       3.644   1.968  -2.844  1.00  0.00           H  
HETATM  134  H69 UNL     1       3.736   3.199  -1.116  1.00  0.00           H  
HETATM  135  H70 UNL     1       4.800   2.748   0.246  1.00  0.00           H  
HETATM  136  H71 UNL     1       2.972   2.578   0.307  1.00  0.00           H  
HETATM  137  H72 UNL     1       7.659   0.622   1.638  1.00  0.00           H  
HETATM  138  H73 UNL     1       8.179  -1.646  -0.258  1.00  0.00           H  
HETATM  139  H74 UNL     1       7.517  -1.663   1.371  1.00  0.00           H  
CONECT    1    2   66   67   68
CONECT    2    3    4   65
CONECT    3   69   70   71
CONECT    4    5   72   73
CONECT    5    6   74   75
CONECT    6    7   10   64
CONECT    7    8    8    9
CONECT    9   76
CONECT   10   11   77   78
CONECT   11   12   79   80
CONECT   12   13   14   62
CONECT   13   81   82   83
CONECT   14   15   15   64
CONECT   15   16   84
CONECT   16   17   85   86
CONECT   17   18   62   87
CONECT   18   19   20   59
CONECT   19   88   89   90
CONECT   20   21   91   92
CONECT   21   22   93   94
CONECT   22   23   56   95
CONECT   23   24
CONECT   24   25   43   96
CONECT   25   26
CONECT   26   27   30   97
CONECT   27   28   28   29
CONECT   29   98
CONECT   30   31   41   99
CONECT   31   32
CONECT   32   33   39  100
CONECT   33   34
CONECT   34   35   37  101
CONECT   35   36  102  103
CONECT   36  104
CONECT   37   38   39  105
CONECT   38  106
CONECT   39   40  107
CONECT   40  108
CONECT   41   42   43  109
CONECT   42  110
CONECT   43   44  111
CONECT   44   45
CONECT   45   46   54  112
CONECT   46   47
CONECT   47   48   50  113
CONECT   48   49  114  115
CONECT   49  116
CONECT   50   51   52  117
CONECT   51  118
CONECT   52   53   54  119
CONECT   53  120
CONECT   54   55  121
CONECT   55  122
CONECT   56   57   58   59
CONECT   57  123  124  125
CONECT   58  126  127  128
CONECT   59   60  129
CONECT   60   61  130  131
CONECT   61   62  132  133
CONECT   62   63
CONECT   63  134  135  136
CONECT   64   65  137
CONECT   65  138  139
END
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SMILES for HMDB0030977 (Durupcoside A)

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(OC7OC(CO)C(O)C7O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O
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INCHI for HMDB0030977 (Durupcoside A)

InChI=1S/C47H74O18/c1-42(2)14-16-47(41(58)59)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-35(64-39-32(54)30(52)28(50)23(19-48)60-39)33(55)34(36(65-40)37(56)57)63-38-31(53)29(51)24(20-49)61-38/h8,22-36,38-40,48-55H,9-20H2,1-7H3,(H,56,57)(H,58,59)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
6-[(8a-Carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylateHMDB
Chemical FormulaC47H74O18
Average Molecular Weight927.0797
Monoisotopic Molecular Weight926.487515564
IUPAC Name6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
Traditional Name6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
CAS Registry Number107656-74-6
SMILES
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(OC7OC(CO)C(O)C7O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O
InChI Identifier
InChI=1S/C47H74O18/c1-42(2)14-16-47(41(58)59)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-35(64-39-32(54)30(52)28(50)23(19-48)60-39)33(55)34(36(65-40)37(56)57)63-38-31(53)29(51)24(20-49)61-38/h8,22-36,38-40,48-55H,9-20H2,1-7H3,(H,56,57)(H,58,59)
InChI KeyLEMZAMJTVJRKGV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentTriterpene saponins
Alternative Parents
Substituents
  • Triterpene saponin
  • Triterpenoid
  • Oligosaccharide
  • Fatty acyl glycoside
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Glycosyl compound
  • O-glycosyl compound
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Oxane
  • Pyran
  • Tetrahydrofuran
  • Secondary alcohol
  • Organoheterocyclic compound
  • Acetal
  • Oxacycle
  • Carboxylic acid
  • Carboxylic acid derivative
  • Polyol
  • Organooxygen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Alcohol
  • Primary alcohol
  • Carbonyl group
  • 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
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point225 - 228 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.0051 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.15 g/LALOGPS
logP2.52ALOGPS
logP2.23ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)3.37ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area291.82 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity224.77 m³·mol⁻¹ChemAxon
Polarizability99.56 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-326.34730932474
DeepCCS[M+Na]+300.12330932474
AllCCS[M+H]+295.632859911
AllCCS[M+H-H2O]+295.832859911
AllCCS[M+NH4]+295.432859911
AllCCS[M+Na]+295.332859911
AllCCS[M-H]-245.932859911
AllCCS[M+Na-2H]-252.032859911
AllCCS[M+HCOO]-258.732859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Durupcoside A 10V, Positive-QTOFsplash10-0a6s-0100601904-62da1b625cab2b82471d2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Durupcoside A 20V, Positive-QTOFsplash10-0a5j-0100904600-6212c753867693ee2d8a2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Durupcoside A 40V, Positive-QTOFsplash10-0a59-1204906300-5be4d5c9cb141ed3f3af2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Durupcoside A 10V, Negative-QTOFsplash10-0a6r-1500602955-a1c90a3611b69047eaa92015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Durupcoside A 20V, Negative-QTOFsplash10-0bt9-1800901811-76469f7d23427a8271be2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Durupcoside A 40V, Negative-QTOFsplash10-0a6r-3900701100-c15a20d96e418139d5bb2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Durupcoside A 10V, Negative-QTOFsplash10-004i-0400000729-d6ea10d87dc1eeb059ac2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Durupcoside A 20V, Negative-QTOFsplash10-057i-4200000921-a78dfb2119add6054f712021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Durupcoside A 40V, Negative-QTOFsplash10-0aou-9200006300-836a3864b766f9c8bdcc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Durupcoside A 10V, Positive-QTOFsplash10-004i-0202300239-ae9e2682d26deb94d9a02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Durupcoside A 20V, Positive-QTOFsplash10-00tr-3922000102-d4f3c580efbfdc42f3552021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Durupcoside A 40V, Positive-QTOFsplash10-00c1-3910000512-2759c4943b6e5c762ee82021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
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 IDFDB002965
KNApSAcK IDC00056426
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751111
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1824031
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.

Enzymes

Enzyme Details
1. UDP-glucuronosyltransferase 2B4
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme is active on polyhydroxylated estrogens (such as estriol, 4-hydroxyestrone and 2-hydroxyestriol) and xenobiotics (such as 4-methylumbelliferone, 1-naphthol, 4-nitrophenol, 2-aminophenol, 4-hydroxybiphenyl and menthol). It is capable of 6 alpha-hydroxyglucuronidation of hyodeoxycholic acid.
Gene Name:
UGT2B4
Uniprot ID:
P06133
Molecular weight:
60512.035
Enzyme Details
2. UDP-glucuronosyltransferase 1-4
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate.
Gene Name:
UGT1A4
Uniprot ID:
P22310
Molecular weight:
60024.535
Enzyme Details
3. UDP-glucuronosyltransferase 2B7
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Its unique specificity for 3,4-catechol estrogens and estriol suggests it may play an important role in regulating the level and activity of these potent and active estrogen metabolites. Is also active with androsterone, hyodeoxycholic acid and tetrachlorocatechol (in vitro).
Gene Name:
UGT2B7
Uniprot ID:
P16662
Molecular weight:
60720.15
Enzyme Details
4. UDP-glucuronosyltransferase 1-1
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:
UGT1A1
Uniprot ID:
P22309
Molecular weight:
59590.91
Enzyme Details
5. UDP-glucuronosyltransferase 1-9
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:
UGT1A9
Uniprot ID:
O60656
Molecular weight:
59940.495
Enzyme Details
6. UDP-glucuronosyltransferase 1-6
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:
UGT1A6
Uniprot ID:
P19224
Molecular weight:
60750.215