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Showing metabocard for Hoduloside VII (HMDB0040659)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:13:29 UTC
Update Date2022-03-07 02:56:41 UTC
HMDB IDHMDB0040659
Secondary Accession Numbers
  • HMDB40659
Metabolite Identification
Common NameHoduloside VII
DescriptionHoduloside VII belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Hoduloside VII is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563863574
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040659 (Hoduloside VII)


  Mrv0541 05061312012D          

 65 71  0  0  0  0            999 V2000
    1.7848    1.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4688    3.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8347    2.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1191   -2.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1797   -2.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3601   -0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7832   -0.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7559    1.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6015    2.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7878    0.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0739    0.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0774   -2.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9323   -0.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8553    3.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7948    2.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6462   -0.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7913   -1.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2890   -0.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1869   -4.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0756   -1.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5914   -1.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    1.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5029    0.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7730   -0.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744   -0.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8537   -3.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3624   -1.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0751   -0.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9335   -1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2871    0.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2137    1.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7883   -0.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6078   -4.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288    1.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2745   -3.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871   -2.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9300    0.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -0.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2160    0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5045   -1.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6621    3.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6485   -2.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3612   -0.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7901   -0.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5410    1.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5041   -0.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4328   -3.9800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5980   -0.1316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3594   -0.5573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125    2.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6427    1.9238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0287   -4.0117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8539   -2.3709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6450    0.2738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4893    4.0409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3259    1.0650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7906   -2.2052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3456   -1.7020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010    0.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7663   -3.0082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2195   -2.2032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2172   -0.5533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 14  9  2  0  0  0  0
 15  9  1  0  0  0  0
 16 13  1  0  0  0  0
 17 12  1  0  0  0  0
 22  1  1  0  0  0  0
 23 10  1  0  0  0  0
 24 18  1  0  0  0  0
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 26 19  1  0  0  0  0
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 30 24  1  0  0  0  0
 31 22  1  0  0  0  0
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 34 31  1  0  0  0  0
 35 33  1  0  0  0  0
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 38 32  1  0  0  0  0
 39 36  1  0  0  0  0
 40 37  1  0  0  0  0
 41 38  1  0  0  0  0
 42  2  1  0  0  0  0
 42  3  1  0  0  0  0
 42 14  1  0  0  0  0
 43  4  1  0  0  0  0
 43  5  1  0  0  0  0
 43 27  1  0  0  0  0
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 44  6  1  0  0  0  0
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 57 37  1  0  0  0  0
 58 42  1  0  0  0  0
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 64 29  1  0  0  0  0
 64 41  1  0  0  0  0
 65 38  1  0  0  0  0
 65 40  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040659 (Hoduloside VII)

HMDB0040659
     RDKit          3D
Hoduloside VII
143149  0  0  0  0  0  0  0  0999 V2000
    9.5536    2.3995   -0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6159    3.5325   -1.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6357    3.0971   -2.1947 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6307    2.3639   -1.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9883    1.0703   -1.3059 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2609    0.0760   -1.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6992   -0.7997   -0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5540   -0.3503   -0.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4428   -1.2179   -0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1730   -1.6298    1.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -1.3878    1.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301   -1.7121    0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246   -3.1762    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9814   -0.7840   -0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0561   -0.9490   -1.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819   -0.5373   -1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7477   -1.3968    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1417   -2.7248   -0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6673   -1.4690    1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6109   -0.3197    1.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9280    0.1859    2.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7629    0.4865    1.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1275    1.0435    1.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2020    2.5178    1.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2009    3.3567    1.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9371    2.6367   -0.2220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5714    3.1034    1.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6520    4.5173    0.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4869    4.9737    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5340    6.4059   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0108    6.5487   -1.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2534    6.9730   -0.2560 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0065   -0.3670   -0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9950   -0.8456    0.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7665   -1.7677    1.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2489   -3.9437    1.4289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4020   -4.9549    0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1374   -6.0943    1.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3290   -7.1648    0.2797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1089   -5.4330   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4150   -6.4266   -1.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2778   -6.0091    1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0159   -6.4340    0.6035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2044   -4.9968    2.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8831   -4.7724    2.4451 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4778   -1.1112   -2.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5854    0.9063   -1.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7588   -0.9204    0.0772 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7267   -1.7404   -0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3105   -1.2410   -1.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0250   -2.3097   -2.3276 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2278   -0.8578   -2.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4928   -2.0238   -2.9892 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0407    2.9756   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164    4.0263   -0.7877 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    3.5441    0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5299    4.3121    1.5566 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1499    4.3034   -0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7979    5.6133   -0.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8714    1.7995   -1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0955    1.7222   -0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4881    2.8231   -0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2763    4.2183   -1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8051    2.2904   -2.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4911    0.4593   -2.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893   -1.7947   -1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8111   -2.1255   -0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399   -1.2254    1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3590   -2.7444    1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6394   -2.0180    2.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6587   -0.3340    1.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301   -3.4321   -0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0481   -3.7675    0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7640   -3.6687    0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6865    0.2368   -0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0291   -1.9175   -2.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1860   -0.1142   -2.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3124    0.5274   -0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1604   -0.7702   -1.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1570   -2.5748   -1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2170   -3.5545    0.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5327   -2.9616   -1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653   -2.3785    1.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1171    0.6042    1.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0114   -0.5319    2.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3517   -0.5233    3.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0040659 (Hoduloside VII)


  Mrv0541 05061312012D          

 65 71  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0040659

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(O)C(O)COC2OC2CCC3(C)C(CCC4(C)C3CCC3C(C(=O)CC43COC3OC(CO)C(O)C(O)C3O)C(C)(O)C\C=C\C(C)(C)O)C2(C)C)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H78O18/c1-22-31(51)34(54)37(57)40(62-22)65-38-32(52)25(50)20-60-41(38)64-29-13-16-44(6)27(43(29,4)5)12-17-45(7)28(44)11-10-23-30(46(8,59)15-9-14-42(2,3)58)24(49)18-47(23,45)21-61-39-36(56)35(55)33(53)26(19-48)63-39/h9,14,22-23,25-41,48,50-59H,10-13,15-21H2,1-8H3/b14-9+

> <INCHI_KEY>
YAFOSOWHFJFSLN-NTEUORMPSA-N

> <FORMULA>
C47H78O18

> <MOLECULAR_WEIGHT>
931.1114

> <EXACT_MASS>
930.518815692

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
100.84137658649445

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-14-[(4E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2,6,6,10-tetramethyl-11-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-one

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
-0.19217679666666765

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.34345732537513

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.866757855616438

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526877458794903

> <JCHEM_POLAR_SURFACE_AREA>
294.98

> <JCHEM_REFRACTIVITY>
229.69080000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-14-[(4E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2,6,6,10-tetramethyl-11-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0040659 (Hoduloside VII)

HMDB0040659
     RDKit          3D
Hoduloside VII
143149  0  0  0  0  0  0  0  0999 V2000
    9.5536    2.3995   -0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6159    3.5325   -1.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6357    3.0971   -2.1947 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6307    2.3639   -1.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9883    1.0703   -1.3059 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2609    0.0760   -1.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6992   -0.7997   -0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5540   -0.3503   -0.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4428   -1.2179   -0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1730   -1.6298    1.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -1.3878    1.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301   -1.7121    0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246   -3.1762    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9814   -0.7840   -0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0561   -0.9490   -1.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819   -0.5373   -1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7477   -1.3968    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1417   -2.7248   -0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6673   -1.4690    1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6109   -0.3197    1.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9280    0.1859    2.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7629    0.4865    1.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1275    1.0435    1.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2020    2.5178    1.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2009    3.3567    1.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9371    2.6367   -0.2220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5714    3.1034    1.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6520    4.5173    0.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4869    4.9737    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5340    6.4059   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4760    7.2153    0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0108    6.5487   -1.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2534    6.9730   -0.2560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9620    0.3082    0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1649    0.2805    0.5741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0065   -0.3670   -0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9950   -0.8456    0.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7665   -1.7677    1.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2266   -2.9282    0.9198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9496   -3.7001    1.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2489   -3.9437    1.4289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4020   -4.9549    0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1374   -6.0943    1.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3290   -7.1648    0.2797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1089   -5.4330   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4150   -6.4266   -1.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2778   -6.0091    1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0159   -6.4340    0.6035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2044   -4.9968    2.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8831   -4.7724    2.4451 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3488   -0.6225   -1.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4778   -1.1112   -2.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5854    0.9063   -1.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7588   -0.9204    0.0772 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7267   -1.7404   -0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3105   -1.2410   -1.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0250   -2.3097   -2.3276 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2278   -0.8578   -2.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4928   -2.0238   -2.9892 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0407    2.9756   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164    4.0263   -0.7877 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    3.5441    0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5299    4.3121    1.5566 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1499    4.3034   -0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7979    5.6133   -0.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8714    1.7995   -1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0955    1.7222   -0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4881    2.8231   -0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2763    4.2183   -1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8051    2.2904   -2.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4911    0.4593   -2.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893   -1.7947   -1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8111   -2.1255   -0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399   -1.2254    1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3590   -2.7444    1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6394   -2.0180    2.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6587   -0.3340    1.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301   -3.4321   -0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0481   -3.7675    0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7640   -3.6687    0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6865    0.2368   -0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0291   -1.9175   -2.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1860   -0.1142   -2.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3124    0.5274   -0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1604   -0.7702   -1.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1570   -2.5748   -1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2170   -3.5545    0.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5327   -2.9616   -1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653   -2.3785    1.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1171    0.6042    1.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0114   -0.5319    2.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3517   -0.5233    3.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6514    1.1513    3.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2009    1.1632    0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5007    0.9942    2.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144    4.3776    1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4011    3.5054    2.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0146    5.2597    1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1511    4.2766   -0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5304    7.1983    0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0040659 (Hoduloside VII)

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       3.332   3.583   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.408   6.360   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.225   4.531   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.689  -5.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.669  -5.287   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.006  -0.257   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.662  -0.245   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.478   2.936   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.923   4.250   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.671   1.287   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.338   0.515   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.344  -4.105   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.340  -1.801   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.397   5.715   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.417   3.927   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.673  -1.029   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.677  -3.333   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.473  -1.495   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.416  -8.054   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.008  -3.348   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.171  -2.553   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.666   2.815   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.005   0.519   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.376  -0.248   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.006  -1.808   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.660  -7.147   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.010  -3.337   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.340  -1.025   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.343  -3.341   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.469   0.997   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.999   3.587   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.338  -1.037   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.068  -7.771   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.334   2.819   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.312  -6.864   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.149  -5.333   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.336   1.279   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.673  -1.805   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.742  -4.708   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.003   0.507   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.675  -3.345   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      19.903   6.037   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.677  -4.109   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.008  -1.797   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.675  -1.793   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      15.943   2.462   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.008  -1.021   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      12.008  -7.429   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      17.916  -0.246   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       0.671  -1.040   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       5.997   5.127   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       3.336   0.503   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      16.231  -9.302   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       8.666   3.591   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      18.720  -7.489   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      18.394  -4.426   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       8.671   0.511   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      19.580   7.543   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      17.408   1.988   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       3.342  -4.116   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      15.578  -3.177   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       4.669   1.275   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      14.497  -5.615   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       6.010  -4.113   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       6.005  -1.033   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   42                                                            
CONECT    3   42                                                            
CONECT    4   43                                                            
CONECT    5   43                                                            
CONECT    6   44                                                            
CONECT    7   45                                                            
CONECT    8   46                                                            
CONECT    9   14   15                                                       
CONECT   10   11   23                                                       
CONECT   11   10   28                                                       
CONECT   12   17   27                                                       
CONECT   13   16   29                                                       
CONECT   14    9   42                                                       
CONECT   15    9   46                                                       
CONECT   16   13   44                                                       
CONECT   17   12   45                                                       
CONECT   18   24   47                                                       
CONECT   19   26   48                                                       
CONECT   20   25   60                                                       
CONECT   21   47   61                                                       
CONECT   22    1   31   62                                                  
CONECT   23   10   30   47                                                  
CONECT   24   18   30   49                                                  
CONECT   25   20   32   50                                                  
CONECT   26   19   33   63                                                  
CONECT   27   12   43   44                                                  
CONECT   28   11   44   45                                                  
CONECT   29   13   43   64                                                  
CONECT   30   23   24   46                                                  
CONECT   31   22   34   51                                                  
CONECT   32   25   38   52                                                  
CONECT   33   26   35   53                                                  
CONECT   34   31   37   54                                                  
CONECT   35   33   36   55                                                  
CONECT   36   35   39   56                                                  
CONECT   37   34   40   57                                                  
CONECT   38   32   41   65                                                  
CONECT   39   36   61   63                                                  
CONECT   40   37   62   65                                                  
CONECT   41   38   60   64                                                  
CONECT   42    2    3   14   58                                             
CONECT   43    4    5   27   29                                             
CONECT   44    6   16   27   28                                             
CONECT   45    7   17   28   47                                             
CONECT   46    8   15   30   59                                             
CONECT   47   18   21   23   45                                             
CONECT   48   19                                                            
CONECT   49   24                                                            
CONECT   50   25                                                            
CONECT   51   31                                                            
CONECT   52   32                                                            
CONECT   53   33                                                            
CONECT   54   34                                                            
CONECT   55   35                                                            
CONECT   56   36                                                            
CONECT   57   37                                                            
CONECT   58   42                                                            
CONECT   59   46                                                            
CONECT   60   20   41                                                       
CONECT   61   21   39                                                       
CONECT   62   22   40                                                       
CONECT   63   26   39                                                       
CONECT   64   29   41                                                       
CONECT   65   38   40                                                       
MASTER        0    0    0    0    0    0    0    0   65    0  142    0
END
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3D PDB for HMDB0040659 (Hoduloside VII)

COMPND    HMDB0040659
HETATM    1  C1  UNL     1       9.554   2.400  -0.898  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.616   3.533  -1.334  1.00  0.00           C  
HETATM    3  O1  UNL     1       7.636   3.097  -2.195  1.00  0.00           O  
HETATM    4  C3  UNL     1       6.631   2.364  -1.628  1.00  0.00           C  
HETATM    5  O2  UNL     1       6.988   1.070  -1.306  1.00  0.00           O  
HETATM    6  C4  UNL     1       6.261   0.076  -1.948  1.00  0.00           C  
HETATM    7  C5  UNL     1       5.699  -0.800  -0.841  1.00  0.00           C  
HETATM    8  O3  UNL     1       4.554  -0.350  -0.272  1.00  0.00           O  
HETATM    9  C6  UNL     1       3.443  -1.218  -0.361  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.173  -1.630   1.040  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.787  -1.388   1.508  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.730  -1.712   0.471  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.825  -3.176   0.174  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.981  -0.784  -0.656  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.056  -0.949  -1.773  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.382  -0.537  -1.170  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.748  -1.397   0.034  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.142  -2.725  -0.577  1.00  0.00           C  
HETATM   19  C16 UNL     1      -0.667  -1.469   1.040  1.00  0.00           C  
HETATM   20  C17 UNL     1      -0.611  -0.320   1.972  1.00  0.00           C  
HETATM   21  C18 UNL     1      -1.928   0.186   2.515  1.00  0.00           C  
HETATM   22  C19 UNL     1      -2.763   0.486   1.326  1.00  0.00           C  
HETATM   23  C20 UNL     1      -4.127   1.044   1.574  1.00  0.00           C  
HETATM   24  C21 UNL     1      -4.202   2.518   1.140  1.00  0.00           C  
HETATM   25  C22 UNL     1      -3.201   3.357   1.887  1.00  0.00           C  
HETATM   26  O4  UNL     1      -3.937   2.637  -0.222  1.00  0.00           O  
HETATM   27  C23 UNL     1      -5.571   3.103   1.382  1.00  0.00           C  
HETATM   28  C24 UNL     1      -5.652   4.517   0.974  1.00  0.00           C  
HETATM   29  C25 UNL     1      -6.487   4.974   0.046  1.00  0.00           C  
HETATM   30  C26 UNL     1      -6.534   6.406  -0.334  1.00  0.00           C  
HETATM   31  C27 UNL     1      -7.476   7.215   0.531  1.00  0.00           C  
HETATM   32  C28 UNL     1      -7.011   6.549  -1.774  1.00  0.00           C  
HETATM   33  O5  UNL     1      -5.253   6.973  -0.256  1.00  0.00           O  
HETATM   34  C29 UNL     1      -4.962   0.308   0.571  1.00  0.00           C  
HETATM   35  O6  UNL     1      -6.165   0.281   0.574  1.00  0.00           O  
HETATM   36  C30 UNL     1      -4.006  -0.367  -0.407  1.00  0.00           C  
HETATM   37  C31 UNL     1      -2.995  -0.846   0.634  1.00  0.00           C  
HETATM   38  C32 UNL     1      -3.766  -1.768   1.535  1.00  0.00           C  
HETATM   39  O7  UNL     1      -4.227  -2.928   0.920  1.00  0.00           O  
HETATM   40  C33 UNL     1      -4.950  -3.700   1.795  1.00  0.00           C  
HETATM   41  O8  UNL     1      -6.249  -3.944   1.429  1.00  0.00           O  
HETATM   42  C34 UNL     1      -6.402  -4.955   0.504  1.00  0.00           C  
HETATM   43  C35 UNL     1      -7.137  -6.094   1.148  1.00  0.00           C  
HETATM   44  O9  UNL     1      -7.329  -7.165   0.280  1.00  0.00           O  
HETATM   45  C36 UNL     1      -5.109  -5.433  -0.107  1.00  0.00           C  
HETATM   46  O10 UNL     1      -5.415  -6.427  -1.040  1.00  0.00           O  
HETATM   47  C37 UNL     1      -4.278  -6.009   1.021  1.00  0.00           C  
HETATM   48  O11 UNL     1      -3.016  -6.434   0.604  1.00  0.00           O  
HETATM   49  C38 UNL     1      -4.204  -4.997   2.121  1.00  0.00           C  
HETATM   50  O12 UNL     1      -2.883  -4.772   2.445  1.00  0.00           O  
HETATM   51  C39 UNL     1       2.349  -0.622  -1.177  1.00  0.00           C  
HETATM   52  C40 UNL     1       2.478  -1.111  -2.632  1.00  0.00           C  
HETATM   53  C41 UNL     1       2.585   0.906  -1.330  1.00  0.00           C  
HETATM   54  O13 UNL     1       6.759  -0.920   0.077  1.00  0.00           O  
HETATM   55  C42 UNL     1       7.727  -1.740  -0.461  1.00  0.00           C  
HETATM   56  C43 UNL     1       8.310  -1.241  -1.747  1.00  0.00           C  
HETATM   57  O14 UNL     1       9.025  -2.310  -2.328  1.00  0.00           O  
HETATM   58  C44 UNL     1       7.228  -0.858  -2.698  1.00  0.00           C  
HETATM   59  O15 UNL     1       6.493  -2.024  -2.989  1.00  0.00           O  
HETATM   60  C45 UNL     1       6.041   2.976  -0.382  1.00  0.00           C  
HETATM   61  O16 UNL     1       5.216   4.026  -0.788  1.00  0.00           O  
HETATM   62  C46 UNL     1       7.076   3.544   0.548  1.00  0.00           C  
HETATM   63  O17 UNL     1       6.530   4.312   1.557  1.00  0.00           O  
HETATM   64  C47 UNL     1       8.150   4.303  -0.151  1.00  0.00           C  
HETATM   65  O18 UNL     1       7.798   5.613  -0.460  1.00  0.00           O  
HETATM   66  H1  UNL     1       9.871   1.799  -1.778  1.00  0.00           H  
HETATM   67  H2  UNL     1       9.096   1.722  -0.181  1.00  0.00           H  
HETATM   68  H3  UNL     1      10.488   2.823  -0.466  1.00  0.00           H  
HETATM   69  H4  UNL     1       9.276   4.218  -1.944  1.00  0.00           H  
HETATM   70  H5  UNL     1       5.805   2.290  -2.367  1.00  0.00           H  
HETATM   71  H6  UNL     1       5.491   0.459  -2.626  1.00  0.00           H  
HETATM   72  H7  UNL     1       5.489  -1.795  -1.302  1.00  0.00           H  
HETATM   73  H8  UNL     1       3.811  -2.126  -0.919  1.00  0.00           H  
HETATM   74  H9  UNL     1       3.940  -1.225   1.764  1.00  0.00           H  
HETATM   75  H10 UNL     1       3.359  -2.744   1.121  1.00  0.00           H  
HETATM   76  H11 UNL     1       1.639  -2.018   2.410  1.00  0.00           H  
HETATM   77  H12 UNL     1       1.659  -0.334   1.893  1.00  0.00           H  
HETATM   78  H13 UNL     1       0.730  -3.432  -0.897  1.00  0.00           H  
HETATM   79  H14 UNL     1       0.048  -3.767   0.751  1.00  0.00           H  
HETATM   80  H15 UNL     1       1.764  -3.669   0.494  1.00  0.00           H  
HETATM   81  H16 UNL     1       0.686   0.237  -0.244  1.00  0.00           H  
HETATM   82  H17 UNL     1      -0.029  -1.918  -2.250  1.00  0.00           H  
HETATM   83  H18 UNL     1       0.186  -0.114  -2.502  1.00  0.00           H  
HETATM   84  H19 UNL     1      -1.312   0.527  -0.965  1.00  0.00           H  
HETATM   85  H20 UNL     1      -2.160  -0.770  -1.958  1.00  0.00           H  
HETATM   86  H21 UNL     1      -3.157  -2.575  -1.032  1.00  0.00           H  
HETATM   87  H22 UNL     1      -2.217  -3.555   0.114  1.00  0.00           H  
HETATM   88  H23 UNL     1      -1.533  -2.962  -1.483  1.00  0.00           H  
HETATM   89  H24 UNL     1      -0.865  -2.379   1.676  1.00  0.00           H  
HETATM   90  H25 UNL     1      -0.117   0.604   1.547  1.00  0.00           H  
HETATM   91  H26 UNL     1      -0.011  -0.532   2.897  1.00  0.00           H  
HETATM   92  H27 UNL     1      -2.352  -0.523   3.236  1.00  0.00           H  
HETATM   93  H28 UNL     1      -1.651   1.151   3.074  1.00  0.00           H  
HETATM   94  H29 UNL     1      -2.201   1.163   0.643  1.00  0.00           H  
HETATM   95  H30 UNL     1      -4.501   0.994   2.589  1.00  0.00           H  
HETATM   96  H31 UNL     1      -3.214   4.378   1.400  1.00  0.00           H  
HETATM   97  H32 UNL     1      -3.401   3.505   2.945  1.00  0.00           H  
HETATM   98  H33 UNL     1      -2.159   2.993   1.657  1.00  0.00           H  
HETATM   99  H34 UNL     1      -4.718   2.815  -0.774  1.00  0.00           H  
HETATM  100  H35 UNL     1      -5.772   3.027   2.471  1.00  0.00           H  
HETATM  101  H36 UNL     1      -6.319   2.557   0.770  1.00  0.00           H  
HETATM  102  H37 UNL     1      -5.015   5.260   1.434  1.00  0.00           H  
HETATM  103  H38 UNL     1      -7.151   4.277  -0.444  1.00  0.00           H  
HETATM  104  H39 UNL     1      -8.530   7.198   0.124  1.00  0.00           H  
HETATM  105  H40 UNL     1      -7.534   6.843   1.561  1.00  0.00           H  
HETATM  106  H41 UNL     1      -7.190   8.287   0.563  1.00  0.00           H  
HETATM  107  H42 UNL     1      -7.401   7.600  -1.874  1.00  0.00           H  
HETATM  108  H43 UNL     1      -6.175   6.370  -2.461  1.00  0.00           H  
HETATM  109  H44 UNL     1      -7.851   5.857  -1.919  1.00  0.00           H  
HETATM  110  H45 UNL     1      -4.848   7.111  -1.151  1.00  0.00           H  
HETATM  111  H46 UNL     1      -3.634   0.424  -1.054  1.00  0.00           H  
HETATM  112  H47 UNL     1      -4.591  -1.163  -0.860  1.00  0.00           H  
HETATM  113  H48 UNL     1      -4.683  -1.277   1.947  1.00  0.00           H  
HETATM  114  H49 UNL     1      -3.197  -2.048   2.476  1.00  0.00           H  
HETATM  115  H50 UNL     1      -4.987  -3.164   2.777  1.00  0.00           H  
HETATM  116  H51 UNL     1      -7.009  -4.534  -0.329  1.00  0.00           H  
HETATM  117  H52 UNL     1      -6.630  -6.465   2.059  1.00  0.00           H  
HETATM  118  H53 UNL     1      -8.136  -5.728   1.483  1.00  0.00           H  
HETATM  119  H54 UNL     1      -7.949  -7.830   0.622  1.00  0.00           H  
HETATM  120  H55 UNL     1      -4.563  -4.642  -0.624  1.00  0.00           H  
HETATM  121  H56 UNL     1      -4.699  -7.123  -0.919  1.00  0.00           H  
HETATM  122  H57 UNL     1      -4.785  -6.958   1.373  1.00  0.00           H  
HETATM  123  H58 UNL     1      -2.615  -5.903  -0.107  1.00  0.00           H  
HETATM  124  H59 UNL     1      -4.666  -5.473   3.031  1.00  0.00           H  
HETATM  125  H60 UNL     1      -2.640  -5.071   3.355  1.00  0.00           H  
HETATM  126  H61 UNL     1       2.043  -0.357  -3.286  1.00  0.00           H  
HETATM  127  H62 UNL     1       2.113  -2.129  -2.753  1.00  0.00           H  
HETATM  128  H63 UNL     1       3.572  -1.121  -2.837  1.00  0.00           H  
HETATM  129  H64 UNL     1       2.064   1.441  -0.509  1.00  0.00           H  
HETATM  130  H65 UNL     1       2.244   1.224  -2.329  1.00  0.00           H  
HETATM  131  H66 UNL     1       3.656   1.153  -1.268  1.00  0.00           H  
HETATM  132  H67 UNL     1       7.367  -2.768  -0.635  1.00  0.00           H  
HETATM  133  H68 UNL     1       8.578  -1.751   0.276  1.00  0.00           H  
HETATM  134  H69 UNL     1       9.070  -0.454  -1.581  1.00  0.00           H  
HETATM  135  H70 UNL     1       8.808  -3.163  -1.910  1.00  0.00           H  
HETATM  136  H71 UNL     1       7.547  -0.448  -3.645  1.00  0.00           H  
HETATM  137  H72 UNL     1       5.894  -1.889  -3.760  1.00  0.00           H  
HETATM  138  H73 UNL     1       5.389   2.228   0.111  1.00  0.00           H  
HETATM  139  H74 UNL     1       5.153   4.756  -0.132  1.00  0.00           H  
HETATM  140  H75 UNL     1       7.575   2.661   1.042  1.00  0.00           H  
HETATM  141  H76 UNL     1       6.181   3.789   2.314  1.00  0.00           H  
HETATM  142  H77 UNL     1       9.041   4.387   0.541  1.00  0.00           H  
HETATM  143  H78 UNL     1       7.736   6.111   0.399  1.00  0.00           H  
CONECT    1    2   66   67   68
CONECT    2    3   64   69
CONECT    3    4
CONECT    4    5   60   70
CONECT    5    6
CONECT    6    7   58   71
CONECT    7    8   54   72
CONECT    8    9
CONECT    9   10   51   73
CONECT   10   11   74   75
CONECT   11   12   76   77
CONECT   12   13   14   19
CONECT   13   78   79   80
CONECT   14   15   51   81
CONECT   15   16   82   83
CONECT   16   17   84   85
CONECT   17   18   19   37
CONECT   18   86   87   88
CONECT   19   20   89
CONECT   20   21   90   91
CONECT   21   22   92   93
CONECT   22   23   37   94
CONECT   23   24   34   95
CONECT   24   25   26   27
CONECT   25   96   97   98
CONECT   26   99
CONECT   27   28  100  101
CONECT   28   29   29  102
CONECT   29   30  103
CONECT   30   31   32   33
CONECT   31  104  105  106
CONECT   32  107  108  109
CONECT   33  110
CONECT   34   35   35   36
CONECT   36   37  111  112
CONECT   37   38
CONECT   38   39  113  114
CONECT   39   40
CONECT   40   41   49  115
CONECT   41   42
CONECT   42   43   45  116
CONECT   43   44  117  118
CONECT   44  119
CONECT   45   46   47  120
CONECT   46  121
CONECT   47   48   49  122
CONECT   48  123
CONECT   49   50  124
CONECT   50  125
CONECT   51   52   53
CONECT   52  126  127  128
CONECT   53  129  130  131
CONECT   54   55
CONECT   55   56  132  133
CONECT   56   57   58  134
CONECT   57  135
CONECT   58   59  136
CONECT   59  137
CONECT   60   61   62  138
CONECT   61  139
CONECT   62   63   64  140
CONECT   63  141
CONECT   64   65  142
CONECT   65  143
END
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SMILES for HMDB0040659 (Hoduloside VII)

CC1OC(OC2C(O)C(O)COC2OC2CCC3(C)C(CCC4(C)C3CCC3C(C(=O)CC43COC3OC(CO)C(O)C(O)C3O)C(C)(O)C\C=C\C(C)(C)O)C2(C)C)C(O)C(O)C1O
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INCHI for HMDB0040659 (Hoduloside VII)

InChI=1S/C47H78O18/c1-22-31(51)34(54)37(57)40(62-22)65-38-32(52)25(50)20-60-41(38)64-29-13-16-44(6)27(43(29,4)5)12-17-45(7)28(44)11-10-23-30(46(8,59)15-9-14-42(2,3)58)24(49)18-47(23,45)21-61-39-36(56)35(55)33(53)26(19-48)63-39/h9,14,22-23,25-41,48,50-59H,10-13,15-21H2,1-8H3/b14-9+
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC47H78O18
Average Molecular Weight931.1114
Monoisotopic Molecular Weight930.518815692
IUPAC Name5-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-14-[(4E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2,6,6,10-tetramethyl-11-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-one
Traditional Name5-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-14-[(4E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2,6,6,10-tetramethyl-11-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-one
CAS Registry Number154971-11-6
SMILES
CC1OC(OC2C(O)C(O)COC2OC2CCC3(C)C(CCC4(C)C3CCC3C(C(=O)CC43COC3OC(CO)C(O)C(O)C3O)C(C)(O)C\C=C\C(C)(C)O)C2(C)C)C(O)C(O)C1O
InChI Identifier
InChI=1S/C47H78O18/c1-22-31(51)34(54)37(57)40(62-22)65-38-32(52)25(50)20-60-41(38)64-29-13-16-44(6)27(43(29,4)5)12-17-45(7)28(44)11-10-23-30(46(8,59)15-9-14-42(2,3)58)24(49)18-47(23,45)21-61-39-36(56)35(55)33(53)26(19-48)63-39/h9,14,22-23,25-41,48,50-59H,10-13,15-21H2,1-8H3/b14-9+
InChI KeyYAFOSOWHFJFSLN-NTEUORMPSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative ParentsNot Available
SubstituentsNot Available
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
PropertyValueSource
Water Solubility0.34 g/LALOGPS
logP1.01ALOGPS
logP-0.19ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)11.87ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area294.98 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity229.69 m³·mol⁻¹ChemAxon
Polarizability100.84 ųChemAxon
Number of Rings7ChemAxon
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]-321.4130932474
DeepCCS[M+Na]+295.76630932474
AllCCS[M+H]+295.932859911
AllCCS[M+H-H2O]+296.032859911
AllCCS[M+NH4]+295.832859911
AllCCS[M+Na]+295.732859911
AllCCS[M-H]-267.032859911
AllCCS[M+Na-2H]-273.632859911
AllCCS[M+HCOO]-280.832859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside VII 10V, Positive-QTOFsplash10-0i0a-0200007935-345036c5248dab6ce3772017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside VII 20V, Positive-QTOFsplash10-0fri-0100209600-45b58e4d2e8ca1ad72d72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside VII 40V, Positive-QTOFsplash10-0fri-2300319300-c046d341591c3c4caed52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside VII 10V, Negative-QTOFsplash10-03e9-2810008839-9b68b64fca26324b4a962017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside VII 20V, Negative-QTOFsplash10-03di-2900005401-78d5f5bd10fa2d084b772017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside VII 40V, Negative-QTOFsplash10-0w2c-8900016000-822b59840c0dda011e8a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside VII 10V, Negative-QTOFsplash10-00or-0000001649-63923fe9f7175c5f4e992021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside VII 20V, Negative-QTOFsplash10-014j-7300001962-f295235bd699d086919e2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside VII 40V, Negative-QTOFsplash10-0a4i-9400013610-db5731a7a3dfc5dcfeb02021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside VII 10V, Positive-QTOFsplash10-02aj-0000002944-145bad7c4209d21c46db2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside VII 20V, Positive-QTOFsplash10-014i-0300109701-03f570dd693efd71a3772021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside VII 40V, Positive-QTOFsplash10-000l-9200203010-5a2d3bd8c552aac55e202021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • 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 IDFDB020454
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752893
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.