Hmdb loader

Showing metabocard for Hebevinoside XIII (HMDB0034603)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:29:09 UTC
Update Date2022-03-07 02:54:10 UTC
HMDB IDHMDB0034603
Secondary Accession Numbers
  • HMDB34603
Metabolite Identification
Common NameHebevinoside XIII
DescriptionHebevinoside XIII belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. Hebevinoside XIII is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563862589
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034603 (Hebevinoside XIII)


  Mrv0541 05061307572D          

 65 70  0  0  0  0            999 V2000
   -1.3574    6.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4856    5.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6631   -2.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5195   -0.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1501   -2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3377    3.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 13  1  0  0  0  0
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 17 16  1  0  0  0  0
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 65 36  1  0  0  0  0
 65 44  1  0  0  0  0
M  END
Download

3D MOL for HMDB0034603 (Hebevinoside XIII)

HMDB0034603
     RDKit          3D
Hebevinoside XIII
141146  0  0  0  0  0  0  0  0999 V2000
  -10.3331    0.4309   -3.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1466    1.1460   -2.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6093    2.0851   -3.4490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5739    0.8463   -1.5587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4380    1.5678   -1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9520    1.1100    0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5980   -0.2329    0.1516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6923   -0.5423    1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5241   -0.0063    0.9057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3518   -0.6794    0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3193   -0.1791    1.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4624    0.7079    1.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3651    1.8701    0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083    1.2406    1.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3869    0.4503    2.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3786    1.1517    3.9818 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7920    0.0530    2.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6532    0.7119    1.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1941    1.8758    1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    2.4012    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2787    1.5159   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    0.9749    0.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    0.1343    0.4727 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2591    0.4955    0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9196   -0.3496    1.6394 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5175   -1.3833    0.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7413   -0.8332    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9298   -1.1772    0.8261 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9411   -1.9237    0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1673   -2.2179    1.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4745    1.1248   -0.9238 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4039    2.1232   -0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3041    2.4783   -1.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4496    2.6941    0.3505 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1120    0.8199   -0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9501   -0.1171   -1.4498 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0180    0.1943    1.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9045   -1.2357    1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5194    0.0361    3.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7350    1.8224    0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4670    3.3284    0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5168    0.5299   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2709   -0.2487   -0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5884   -4.5491   -3.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4268   -4.8730   -4.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9378   -4.5137   -4.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2312    0.2250    2.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8727   -0.4983    3.5657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7289    0.3475    2.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1898    0.9384    3.5457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1049    1.2358    1.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2502    2.5784    1.5805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4099    3.2937    1.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4770    4.7216    1.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3145    2.7066    0.6258 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7302    1.0307   -4.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1449    0.4212   -2.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1088   -0.5774   -3.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6352    1.5274   -1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7700    2.6399   -1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1186    1.7534    0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8150   -1.5903    1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680   -1.7212    1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8856   -1.0298    2.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9302    0.3688    2.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3180    1.8962    1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8809    2.8366    1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6619    1.9926   -0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740    2.1862    2.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1510   -0.4754    3.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0673    1.8638    3.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1186   -0.8443    3.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1170    2.7006    1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6735    2.6893   -0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6133    3.3694    0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0174    2.1551   -0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0128    0.7228   -0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3109    1.8439    1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1409    1.4611    1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8220   -2.1685    1.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7349   -1.2696   -0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8407   -2.8794    0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9357   -2.7165    2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6511   -1.2362    1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1022   -0.7579   -2.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0607   -2.1247   -3.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4581   -2.5021   -2.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0731   -3.4594   -0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8085   -3.2328    0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3654   -4.4311   -2.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
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 64141  1  0
M  END
Download

3D SDF for HMDB0034603 (Hebevinoside XIII)


  Mrv0541 05061307572D          

 65 70  0  0  0  0            999 V2000
   -1.3574    6.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4856    5.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616    4.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6631   -2.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5195   -0.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1501   -2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5832    1.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4264    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4239    1.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377    3.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218    4.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596    1.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729    4.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9665    3.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    3.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256    3.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135    3.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106    2.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3228   -0.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0832    0.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8083   -1.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9877   -0.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0049   -1.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7710    1.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    2.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983    2.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544    1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278    2.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8953    0.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1468    1.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838   -0.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4271    0.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741    2.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3347    1.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7934    1.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104    1.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    3.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817    3.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    2.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843   -1.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2680   -1.5548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6356   -0.7553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0226    1.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4904    0.0569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2000    1.6811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8029    1.0634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1756   -0.6337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2290   -1.0068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
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 24  1  1  0  0  0  0
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 25  3  1  0  0  0  0
 25 15  1  0  0  0  0
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 30 16  1  0  0  0  0
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 65 36  1  0  0  0  0
 65 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034603

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC=C(C)C)C1C(CC2(C)C3C(O)C=C4C(CCC(OC5OCC(OC(C)=O)C(OC(C)=O)C5O)C4(C)C)C3(C)CCC12C)OC1OC(COC(C)=O)C(OC(C)=O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C49H76O16/c1-24(2)14-13-15-25(3)37-33(63-45-39(56)38(55)41(61-28(6)52)35(64-45)22-58-26(4)50)21-49(12)43-32(54)20-31-30(47(43,10)18-19-48(37,49)11)16-17-36(46(31,8)9)65-44-40(57)42(62-29(7)53)34(23-59-44)60-27(5)51/h14,20,25,30,32-45,54-57H,13,15-19,21-23H2,1-12H3

> <INCHI_KEY>
UXLRAUFZYMHXTO-UHFFFAOYSA-N

> <FORMULA>
C49H76O16

> <MOLECULAR_WEIGHT>
921.1181

> <EXACT_MASS>
920.513336384

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
100.61844734824535

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3-(acetyloxy)-6-[(5-{[4,5-bis(acetyloxy)-3-hydroxyoxan-2-yl]oxy}-9-hydroxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl)oxy]-4,5-dihydroxyoxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
4.64

> <JCHEM_LOGP>
4.141873503666666

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.59546847863032

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.003072655478348

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6143418128491894

> <JCHEM_POLAR_SURFACE_AREA>
223.0399999999999

> <JCHEM_REFRACTIVITY>
233.31240000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3-(acetyloxy)-6-[(5-{[4,5-bis(acetyloxy)-3-hydroxyoxan-2-yl]oxy}-9-hydroxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl)oxy]-4,5-dihydroxyoxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0034603 (Hebevinoside XIII)

HMDB0034603
     RDKit          3D
Hebevinoside XIII
141146  0  0  0  0  0  0  0  0999 V2000
  -10.3331    0.4309   -3.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1466    1.1460   -2.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6093    2.0851   -3.4490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5739    0.8463   -1.5587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4380    1.5678   -1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9520    1.1100    0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5980   -0.2329    0.1516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6923   -0.5423    1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5241   -0.0063    0.9057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3518   -0.6794    0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3193   -0.1791    1.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4624    0.7079    1.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3651    1.8701    0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083    1.2406    1.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3869    0.4503    2.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3786    1.1517    3.9818 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7920    0.0530    2.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6532    0.7119    1.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1941    1.8758    1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    2.4012    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2787    1.5159   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    0.9749    0.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    0.1343    0.4727 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2591    0.4955    0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9196   -0.3496    1.6394 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5175   -1.3833    0.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7413   -0.8332    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9298   -1.1772    0.8261 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9411   -1.9237    0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1673   -2.2179    1.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8268   -2.3580   -0.8563 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5596    0.6660    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4745    1.1248   -0.9238 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4039    2.1232   -0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3041    2.4783   -1.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4496    2.6941    0.3505 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1120    0.8199   -0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9045   -1.2357    1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5194    0.0361    3.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7350    1.8224    0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0034603 (Hebevinoside XIII)

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      -2.534  12.477   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.640  10.840   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.302   8.829   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.238  -4.857   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.903  -0.277   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.014  -3.919   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.889   2.078   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.263   2.259   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.125   2.931   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.230   6.872   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.534   7.623   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.098   3.294   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.749   8.408   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.169   9.835   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.804   7.192   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.746   6.601   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.262   6.330   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.714   7.143   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.199   7.414   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.284   2.798   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.513   3.843   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.603  -0.833   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.355   0.537   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.114  11.050   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.279   7.403   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.509  -3.342   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.910  -1.454   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.742  -2.403   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.373   2.349   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.754   5.424   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.277   3.975   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.768   3.069   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.239   4.708   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.871   0.265   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.575   0.160   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.786   4.882   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.667   6.187   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.200   0.629   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.929   2.145   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.341   2.891   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.023  -0.363   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.864   1.443   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.245   4.518   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.825   3.162   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.481   2.669   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.793   3.704   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.238   5.695   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.206   6.237   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.729   4.789   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       2.957  -2.818   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      15.434  -2.902   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -4.920  -1.410   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      15.849   3.798   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       3.776   1.892   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -4.649   0.106   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -4.107   3.138   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      14.333   4.069   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       0.332  -2.349   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      10.832   1.985   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      13.394  -1.183   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -2.294  -1.879   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      15.380   1.172   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -1.210   4.185   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -0.304   1.676   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      11.302   4.611   0.000  0.00  0.00           O+0
CONECT    1   24                                                            
CONECT    2   24                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7   29                                                            
CONECT    8   46                                                            
CONECT    9   46                                                            
CONECT   10   47                                                            
CONECT   11   48                                                            
CONECT   12   49                                                            
CONECT   13   14   15                                                       
CONECT   14   13   24                                                       
CONECT   15   13   25                                                       
CONECT   16   17   30                                                       
CONECT   17   16   36                                                       
CONECT   18   19   47                                                       
CONECT   19   18   48                                                       
CONECT   20   31   32                                                       
CONECT   21   33   49                                                       
CONECT   22   35   58                                                       
CONECT   23   34   59                                                       
CONECT   24    1    2   14                                                  
CONECT   25    3   15   37                                                  
CONECT   26    4   50   58                                                  
CONECT   27    5   51   60                                                  
CONECT   28    6   52   61                                                  
CONECT   29    7   53   62                                                  
CONECT   30   16   31   47                                                  
CONECT   31   20   30   46                                                  
CONECT   32   20   43   54                                                  
CONECT   33   21   37   63                                                  
CONECT   34   23   42   60                                                  
CONECT   35   22   41   64                                                  
CONECT   36   17   46   65                                                  
CONECT   37   25   33   48                                                  
CONECT   38   39   41   55                                                  
CONECT   39   38   45   56                                                  
CONECT   40   42   44   57                                                  
CONECT   41   35   38   61                                                  
CONECT   42   34   40   62                                                  
CONECT   43   32   47   49                                                  
CONECT   44   40   59   65                                                  
CONECT   45   39   63   64                                                  
CONECT   46    8    9   31   36                                             
CONECT   47   10   18   30   43                                             
CONECT   48   11   19   37   49                                             
CONECT   49   12   21   43   48                                             
CONECT   50   26                                                            
CONECT   51   27                                                            
CONECT   52   28                                                            
CONECT   53   29                                                            
CONECT   54   32                                                            
CONECT   55   38                                                            
CONECT   56   39                                                            
CONECT   57   40                                                            
CONECT   58   22   26                                                       
CONECT   59   23   44                                                       
CONECT   60   27   34                                                       
CONECT   61   28   41                                                       
CONECT   62   29   42                                                       
CONECT   63   33   45                                                       
CONECT   64   35   45                                                       
CONECT   65   36   44                                                       
MASTER        0    0    0    0    0    0    0    0   65    0  140    0
END
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3D PDB for HMDB0034603 (Hebevinoside XIII)

COMPND    HMDB0034603
HETATM    1  C1  UNL     1     -10.333   0.431  -3.305  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.147   1.146  -2.774  1.00  0.00           C  
HETATM    3  O1  UNL     1      -8.609   2.085  -3.449  1.00  0.00           O  
HETATM    4  O2  UNL     1      -8.574   0.846  -1.559  1.00  0.00           O  
HETATM    5  C3  UNL     1      -7.438   1.568  -1.104  1.00  0.00           C  
HETATM    6  C4  UNL     1      -6.952   1.110   0.233  1.00  0.00           C  
HETATM    7  O3  UNL     1      -6.598  -0.233   0.152  1.00  0.00           O  
HETATM    8  C5  UNL     1      -5.692  -0.542   1.219  1.00  0.00           C  
HETATM    9  O4  UNL     1      -4.524  -0.006   0.906  1.00  0.00           O  
HETATM   10  C6  UNL     1      -3.352  -0.679   0.831  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.319  -0.179   1.871  1.00  0.00           C  
HETATM   12  C8  UNL     1      -1.462   0.708   1.016  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.365   1.870   0.670  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.208   1.241   1.625  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.387   0.450   2.738  1.00  0.00           C  
HETATM   16  O5  UNL     1       0.379   1.152   3.982  1.00  0.00           O  
HETATM   17  C12 UNL     1       1.792   0.053   2.575  1.00  0.00           C  
HETATM   18  C13 UNL     1       2.653   0.712   1.818  1.00  0.00           C  
HETATM   19  C14 UNL     1       2.194   1.876   1.121  1.00  0.00           C  
HETATM   20  C15 UNL     1       3.119   2.401   0.101  1.00  0.00           C  
HETATM   21  C16 UNL     1       4.279   1.516  -0.288  1.00  0.00           C  
HETATM   22  C17 UNL     1       4.995   0.975   0.934  1.00  0.00           C  
HETATM   23  O6  UNL     1       5.966   0.134   0.473  1.00  0.00           O  
HETATM   24  C18 UNL     1       7.259   0.496   0.775  1.00  0.00           C  
HETATM   25  O7  UNL     1       7.920  -0.350   1.639  1.00  0.00           O  
HETATM   26  C19 UNL     1       8.518  -1.383   0.925  1.00  0.00           C  
HETATM   27  C20 UNL     1       9.741  -0.833   0.197  1.00  0.00           C  
HETATM   28  O8  UNL     1      10.930  -1.177   0.826  1.00  0.00           O  
HETATM   29  C21 UNL     1      11.941  -1.924   0.295  1.00  0.00           C  
HETATM   30  C22 UNL     1      13.167  -2.218   1.075  1.00  0.00           C  
HETATM   31  O9  UNL     1      11.827  -2.358  -0.856  1.00  0.00           O  
HETATM   32  C23 UNL     1       9.560   0.666   0.021  1.00  0.00           C  
HETATM   33  O10 UNL     1      10.474   1.125  -0.924  1.00  0.00           O  
HETATM   34  C24 UNL     1      11.404   2.123  -0.758  1.00  0.00           C  
HETATM   35  C25 UNL     1      12.304   2.478  -1.883  1.00  0.00           C  
HETATM   36  O11 UNL     1      11.450   2.694   0.350  1.00  0.00           O  
HETATM   37  C26 UNL     1       8.112   0.820  -0.398  1.00  0.00           C  
HETATM   38  O12 UNL     1       7.950  -0.117  -1.450  1.00  0.00           O  
HETATM   39  C27 UNL     1       4.018   0.194   1.763  1.00  0.00           C  
HETATM   40  C28 UNL     1       3.904  -1.236   1.192  1.00  0.00           C  
HETATM   41  C29 UNL     1       4.519   0.036   3.195  1.00  0.00           C  
HETATM   42  C30 UNL     1       0.735   1.822   0.619  1.00  0.00           C  
HETATM   43  C31 UNL     1       0.467   3.328   0.373  1.00  0.00           C  
HETATM   44  C32 UNL     1       0.717   1.201  -0.715  1.00  0.00           C  
HETATM   45  C33 UNL     1      -0.517   0.530  -1.208  1.00  0.00           C  
HETATM   46  C34 UNL     1      -1.271  -0.249  -0.162  1.00  0.00           C  
HETATM   47  C35 UNL     1      -0.343  -1.372   0.186  1.00  0.00           C  
HETATM   48  C36 UNL     1      -2.648  -0.631  -0.471  1.00  0.00           C  
HETATM   49  C37 UNL     1      -2.949  -1.833  -1.300  1.00  0.00           C  
HETATM   50  C38 UNL     1      -2.292  -1.819  -2.656  1.00  0.00           C  
HETATM   51  C39 UNL     1      -2.951  -3.161  -0.664  1.00  0.00           C  
HETATM   52  C40 UNL     1      -3.231  -4.307  -1.593  1.00  0.00           C  
HETATM   53  C41 UNL     1      -4.519  -4.290  -2.280  1.00  0.00           C  
HETATM   54  C42 UNL     1      -4.588  -4.549  -3.570  1.00  0.00           C  
HETATM   55  C43 UNL     1      -3.427  -4.873  -4.416  1.00  0.00           C  
HETATM   56  C44 UNL     1      -5.938  -4.514  -4.219  1.00  0.00           C  
HETATM   57  C45 UNL     1      -6.231   0.225   2.444  1.00  0.00           C  
HETATM   58  O13 UNL     1      -5.873  -0.498   3.566  1.00  0.00           O  
HETATM   59  C46 UNL     1      -7.729   0.347   2.398  1.00  0.00           C  
HETATM   60  O14 UNL     1      -8.190   0.938   3.546  1.00  0.00           O  
HETATM   61  C47 UNL     1      -8.105   1.236   1.227  1.00  0.00           C  
HETATM   62  O15 UNL     1      -8.250   2.578   1.580  1.00  0.00           O  
HETATM   63  C48 UNL     1      -9.410   3.294   1.247  1.00  0.00           C  
HETATM   64  C49 UNL     1      -9.477   4.722   1.665  1.00  0.00           C  
HETATM   65  O16 UNL     1     -10.314   2.707   0.626  1.00  0.00           O  
HETATM   66  H1  UNL     1     -10.730   1.031  -4.164  1.00  0.00           H  
HETATM   67  H2  UNL     1     -11.145   0.421  -2.545  1.00  0.00           H  
HETATM   68  H3  UNL     1     -10.109  -0.577  -3.677  1.00  0.00           H  
HETATM   69  H4  UNL     1      -6.635   1.527  -1.884  1.00  0.00           H  
HETATM   70  H5  UNL     1      -7.770   2.640  -1.038  1.00  0.00           H  
HETATM   71  H6  UNL     1      -6.119   1.753   0.542  1.00  0.00           H  
HETATM   72  H7  UNL     1      -5.815  -1.590   1.440  1.00  0.00           H  
HETATM   73  H8  UNL     1      -3.568  -1.721   1.102  1.00  0.00           H  
HETATM   74  H9  UNL     1      -1.886  -1.030   2.344  1.00  0.00           H  
HETATM   75  H10 UNL     1      -2.930   0.369   2.616  1.00  0.00           H  
HETATM   76  H11 UNL     1      -3.318   1.896   1.282  1.00  0.00           H  
HETATM   77  H12 UNL     1      -1.881   2.837   1.027  1.00  0.00           H  
HETATM   78  H13 UNL     1      -2.662   1.993  -0.354  1.00  0.00           H  
HETATM   79  H14 UNL     1      -0.574   2.186   2.171  1.00  0.00           H  
HETATM   80  H15 UNL     1      -0.151  -0.475   3.017  1.00  0.00           H  
HETATM   81  H16 UNL     1       1.067   1.864   3.963  1.00  0.00           H  
HETATM   82  H17 UNL     1       2.119  -0.844   3.132  1.00  0.00           H  
HETATM   83  H18 UNL     1       2.117   2.701   1.920  1.00  0.00           H  
HETATM   84  H19 UNL     1       2.674   2.689  -0.880  1.00  0.00           H  
HETATM   85  H20 UNL     1       3.613   3.369   0.433  1.00  0.00           H  
HETATM   86  H21 UNL     1       5.017   2.155  -0.815  1.00  0.00           H  
HETATM   87  H22 UNL     1       4.013   0.723  -0.986  1.00  0.00           H  
HETATM   88  H23 UNL     1       5.311   1.844   1.508  1.00  0.00           H  
HETATM   89  H24 UNL     1       7.141   1.461   1.366  1.00  0.00           H  
HETATM   90  H25 UNL     1       7.835  -1.791   0.156  1.00  0.00           H  
HETATM   91  H26 UNL     1       8.822  -2.169   1.655  1.00  0.00           H  
HETATM   92  H27 UNL     1       9.735  -1.270  -0.817  1.00  0.00           H  
HETATM   93  H28 UNL     1      13.841  -2.879   0.501  1.00  0.00           H  
HETATM   94  H29 UNL     1      12.936  -2.716   2.033  1.00  0.00           H  
HETATM   95  H30 UNL     1      13.651  -1.236   1.283  1.00  0.00           H  
HETATM   96  H31 UNL     1       9.641   1.214   1.004  1.00  0.00           H  
HETATM   97  H32 UNL     1      11.786   2.310  -2.855  1.00  0.00           H  
HETATM   98  H33 UNL     1      12.607   3.537  -1.842  1.00  0.00           H  
HETATM   99  H34 UNL     1      13.206   1.818  -1.922  1.00  0.00           H  
HETATM  100  H35 UNL     1       7.924   1.850  -0.782  1.00  0.00           H  
HETATM  101  H36 UNL     1       7.874   0.312  -2.316  1.00  0.00           H  
HETATM  102  H37 UNL     1       3.172  -1.248   0.369  1.00  0.00           H  
HETATM  103  H38 UNL     1       4.892  -1.448   0.743  1.00  0.00           H  
HETATM  104  H39 UNL     1       3.726  -1.978   1.986  1.00  0.00           H  
HETATM  105  H40 UNL     1       4.727  -1.023   3.398  1.00  0.00           H  
HETATM  106  H41 UNL     1       5.485   0.578   3.260  1.00  0.00           H  
HETATM  107  H42 UNL     1       3.773   0.448   3.921  1.00  0.00           H  
HETATM  108  H43 UNL     1       0.202   3.841   1.336  1.00  0.00           H  
HETATM  109  H44 UNL     1       1.418   3.868   0.091  1.00  0.00           H  
HETATM  110  H45 UNL     1      -0.191   3.517  -0.460  1.00  0.00           H  
HETATM  111  H46 UNL     1       0.933   1.953  -1.539  1.00  0.00           H  
HETATM  112  H47 UNL     1       1.620   0.525  -0.780  1.00  0.00           H  
HETATM  113  H48 UNL     1      -0.113  -0.257  -1.921  1.00  0.00           H  
HETATM  114  H49 UNL     1      -1.149   1.161  -1.840  1.00  0.00           H  
HETATM  115  H50 UNL     1      -0.566  -1.975   1.041  1.00  0.00           H  
HETATM  116  H51 UNL     1      -0.338  -2.054  -0.721  1.00  0.00           H  
HETATM  117  H52 UNL     1       0.692  -0.984   0.194  1.00  0.00           H  
HETATM  118  H53 UNL     1      -3.051   0.233  -1.113  1.00  0.00           H  
HETATM  119  H54 UNL     1      -4.063  -1.690  -1.547  1.00  0.00           H  
HETATM  120  H55 UNL     1      -2.102  -0.758  -2.954  1.00  0.00           H  
HETATM  121  H56 UNL     1      -3.061  -2.125  -3.434  1.00  0.00           H  
HETATM  122  H57 UNL     1      -1.458  -2.502  -2.789  1.00  0.00           H  
HETATM  123  H58 UNL     1      -2.073  -3.459  -0.074  1.00  0.00           H  
HETATM  124  H59 UNL     1      -3.809  -3.233   0.102  1.00  0.00           H  
HETATM  125  H60 UNL     1      -2.365  -4.431  -2.290  1.00  0.00           H  
HETATM  126  H61 UNL     1      -3.190  -5.249  -0.968  1.00  0.00           H  
HETATM  127  H62 UNL     1      -5.428  -4.058  -1.703  1.00  0.00           H  
HETATM  128  H63 UNL     1      -3.764  -5.396  -5.347  1.00  0.00           H  
HETATM  129  H64 UNL     1      -2.838  -5.648  -3.834  1.00  0.00           H  
HETATM  130  H65 UNL     1      -2.718  -4.076  -4.612  1.00  0.00           H  
HETATM  131  H66 UNL     1      -6.372  -3.512  -4.189  1.00  0.00           H  
HETATM  132  H67 UNL     1      -6.576  -5.173  -3.558  1.00  0.00           H  
HETATM  133  H68 UNL     1      -5.924  -4.986  -5.199  1.00  0.00           H  
HETATM  134  H69 UNL     1      -5.728   1.212   2.515  1.00  0.00           H  
HETATM  135  H70 UNL     1      -4.927  -0.830   3.525  1.00  0.00           H  
HETATM  136  H71 UNL     1      -8.149  -0.654   2.191  1.00  0.00           H  
HETATM  137  H72 UNL     1      -7.696   0.619   4.335  1.00  0.00           H  
HETATM  138  H73 UNL     1      -8.999   0.884   0.692  1.00  0.00           H  
HETATM  139  H74 UNL     1      -8.460   5.166   1.587  1.00  0.00           H  
HETATM  140  H75 UNL     1      -9.887   4.804   2.693  1.00  0.00           H  
HETATM  141  H76 UNL     1     -10.136   5.234   0.919  1.00  0.00           H  
CONECT    1    2   66   67   68
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   69   70
CONECT    6    7   61   71
CONECT    7    8
CONECT    8    9   57   72
CONECT    9   10
CONECT   10   11   48   73
CONECT   11   12   74   75
CONECT   12   13   14   46
CONECT   13   76   77   78
CONECT   14   15   42   79
CONECT   15   16   17   80
CONECT   16   81
CONECT   17   18   18   82
CONECT   18   19   39
CONECT   19   20   42   83
CONECT   20   21   84   85
CONECT   21   22   86   87
CONECT   22   23   39   88
CONECT   23   24
CONECT   24   25   37   89
CONECT   25   26
CONECT   26   27   90   91
CONECT   27   28   32   92
CONECT   28   29
CONECT   29   30   31   31
CONECT   30   93   94   95
CONECT   32   33   37   96
CONECT   33   34
CONECT   34   35   36   36
CONECT   35   97   98   99
CONECT   37   38  100
CONECT   38  101
CONECT   39   40   41
CONECT   40  102  103  104
CONECT   41  105  106  107
CONECT   42   43   44
CONECT   43  108  109  110
CONECT   44   45  111  112
CONECT   45   46  113  114
CONECT   46   47   48
CONECT   47  115  116  117
CONECT   48   49  118
CONECT   49   50   51  119
CONECT   50  120  121  122
CONECT   51   52  123  124
CONECT   52   53  125  126
CONECT   53   54   54  127
CONECT   54   55   56
CONECT   55  128  129  130
CONECT   56  131  132  133
CONECT   57   58   59  134
CONECT   58  135
CONECT   59   60   61  136
CONECT   60  137
CONECT   61   62  138
CONECT   62   63
CONECT   63   64   65   65
CONECT   64  139  140  141
END
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SMILES for HMDB0034603 (Hebevinoside XIII)

CC(CCC=C(C)C)C1C(CC2(C)C3C(O)C=C4C(CCC(OC5OCC(OC(C)=O)C(OC(C)=O)C5O)C4(C)C)C3(C)CCC12C)OC1OC(COC(C)=O)C(OC(C)=O)C(O)C1O
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INCHI for HMDB0034603 (Hebevinoside XIII)

InChI=1S/C49H76O16/c1-24(2)14-13-15-25(3)37-33(63-45-39(56)38(55)41(61-28(6)52)35(64-45)22-58-26(4)50)21-49(12)43-32(54)20-31-30(47(43,10)18-19-48(37,49)11)16-17-36(46(31,8)9)65-44-40(57)42(62-29(7)53)34(23-59-44)60-27(5)51/h14,20,25,30,32-45,54-57H,13,15-19,21-23H2,1-12H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
[3-(Acetyloxy)-6-[(5-{[4,5-bis(acetyloxy)-3-hydroxyoxan-2-yl]oxy}-9-hydroxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl)oxy]-4,5-dihydroxyoxan-2-yl]methyl acetic acidGenerator
Chemical FormulaC49H76O16
Average Molecular Weight921.1181
Monoisotopic Molecular Weight920.513336384
IUPAC Name[3-(acetyloxy)-6-[(5-{[4,5-bis(acetyloxy)-3-hydroxyoxan-2-yl]oxy}-9-hydroxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl)oxy]-4,5-dihydroxyoxan-2-yl]methyl acetate
Traditional Name[3-(acetyloxy)-6-[(5-{[4,5-bis(acetyloxy)-3-hydroxyoxan-2-yl]oxy}-9-hydroxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl)oxy]-4,5-dihydroxyoxan-2-yl]methyl acetate
CAS Registry Number138995-52-5
SMILES
CC(CCC=C(C)C)C1C(CC2(C)C3C(O)C=C4C(CCC(OC5OCC(OC(C)=O)C(OC(C)=O)C5O)C4(C)C)C3(C)CCC12C)OC1OC(COC(C)=O)C(OC(C)=O)C(O)C1O
InChI Identifier
InChI=1S/C49H76O16/c1-24(2)14-13-15-25(3)37-33(63-45-39(56)38(55)41(61-28(6)52)35(64-45)22-58-26(4)50)21-49(12)43-32(54)20-31-30(47(43,10)18-19-48(37,49)11)16-17-36(46(31,8)9)65-44-40(57)42(62-29(7)53)34(23-59-44)60-27(5)51/h14,20,25,30,32-45,54-57H,13,15-19,21-23H2,1-12H3
InChI KeyUXLRAUFZYMHXTO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal glycosides
Direct ParentCucurbitacin glycosides
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 Solubility0.0087 g/LALOGPS
logP4.64ALOGPS
logP4.14ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)12ChemAxon
pKa (Strongest Basic)-0.61ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area223.04 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity233.31 m³·mol⁻¹ChemAxon
Polarizability100.62 ųChemAxon
Number of Rings6ChemAxon
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]-329.99330932474
DeepCCS[M+Na]+303.93630932474
AllCCS[M+H]+303.532859911
AllCCS[M+H-H2O]+303.532859911
AllCCS[M+NH4]+303.632859911
AllCCS[M+Na]+303.632859911
AllCCS[M-H]-251.232859911
AllCCS[M+Na-2H]-257.932859911
AllCCS[M+HCOO]-265.332859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hebevinoside XIII 10V, Positive-QTOFsplash10-0bvi-0000209152-ee45f31acbffaa253ef92016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hebevinoside XIII 20V, Positive-QTOFsplash10-0a4i-0000609110-f612680a04ef9ec012942016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hebevinoside XIII 40V, Positive-QTOFsplash10-0a4i-0100905000-5cbaccb7a130c766fa6f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hebevinoside XIII 10V, Negative-QTOFsplash10-0a4i-9210006183-12def4f1e61e477da1f22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hebevinoside XIII 20V, Negative-QTOFsplash10-0a4i-9000105130-8a0d1309c3be48a886712016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hebevinoside XIII 40V, Negative-QTOFsplash10-0a4i-9000201000-ae86f15d06429ef263312016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hebevinoside XIII 10V, Positive-QTOFsplash10-00di-1000537009-9a7b529e25c528c9ae5e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hebevinoside XIII 20V, Positive-QTOFsplash10-0604-4100193002-41113905e0ac4e5521f22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hebevinoside XIII 40V, Positive-QTOFsplash10-05fu-9500851001-0e311cf1491d069942472021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hebevinoside XIII 10V, Negative-QTOFsplash10-066r-5000001279-e24f52e3c787c10c20452021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hebevinoside XIII 20V, Negative-QTOFsplash10-066r-5200002193-eb4d1d3dc447535fd2572021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hebevinoside XIII 40V, Negative-QTOFsplash10-052f-9000000010-62efc04c326f0cda169e2021-09-22Wishart 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 IDFDB013119
KNApSAcK IDC00023927
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751589
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.