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Showing metabocard for Tragopogonsaponin F (HMDB0037919)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:10:37 UTC
Update Date2022-03-07 02:55:33 UTC
HMDB IDHMDB0037919
Secondary Accession Numbers
  • HMDB37919
Metabolite Identification
Common NameTragopogonsaponin F
DescriptionTragopogonsaponin F belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a small amount of articles have been published on Tragopogonsaponin F.
Structure
Data?1563863109
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037919 (Tragopogonsaponin F)


  Mrv0541 02241210312D          

 77 85  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0037919 (Tragopogonsaponin F)

HMDB0037919
     RDKit          3D
Tragopogonsaponin F
157165  0  0  0  0  0  0  0  0999 V2000
   -1.4753    4.1446    1.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1786    2.7840    1.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0236    2.6300    2.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0166    2.7787    0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4068    2.2989   -0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4850    1.0941   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2930   -0.0447   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950   -1.2028   -0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2229    0.0553    0.8815 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.2279    3.2031   -1.8997 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7023   -1.3025   -1.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7889   -2.3264   -1.6080 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0189    0.0679   -1.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5430    0.3116   -2.9045 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4938   -0.1178   -1.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5400   -0.7876   -2.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0037919 (Tragopogonsaponin F)


  Mrv0541 02241210312D          

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    7.8766    2.8869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7310   -4.1247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
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 23 46  1  0  0  0  0
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 26 27  1  0  0  0  0
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 28 35  1  0  0  0  0
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 72 73  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037919

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OCC(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC(=O)\C=C\C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C56H80O21/c1-51(2)20-21-56(50(70)77-49-45(74-36(61)15-10-26-8-11-27(58)12-9-26)43(30(59)25-71-49)75-47-41(66)38(63)37(62)31(24-57)72-47)29(22-51)28-13-14-33-53(5)18-17-35(73-48-42(67)39(64)40(65)44(76-48)46(68)69)52(3,4)32(53)16-19-54(33,6)55(28,7)23-34(56)60/h8-13,15,29-35,37-45,47-49,57-60,62-67H,14,16-25H2,1-7H3,(H,68,69)/b15-10+

> <INCHI_KEY>
QZHICJNADLHUTJ-XNTDXEJSSA-N

> <FORMULA>
C56H80O21

> <MOLECULAR_WEIGHT>
1089.2218

> <EXACT_MASS>
1088.519209622

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
116.22715643800919

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
3.235217858000002

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.397354352152094

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.594119935780269

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786216360542507

> <JCHEM_POLAR_SURFACE_AREA>
338.35

> <JCHEM_REFRACTIVITY>
267.8513

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.93e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0037919 (Tragopogonsaponin F)

HMDB0037919
     RDKit          3D
Tragopogonsaponin F
157165  0  0  0  0  0  0  0  0999 V2000
   -1.4753    4.1446    1.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1786    2.7840    1.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0236    2.6300    2.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0166    2.7787    0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4068    2.2989   -0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4850    1.0941   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2930   -0.0447   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950   -1.2028   -0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2229    0.0553    0.8815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0010   -1.0657    1.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9288   -1.4110    2.5828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7324   -0.9692    3.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9755   -0.2482    3.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9893    0.9694    3.9474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2955   -0.0752    1.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3217    1.2808    1.4967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5271    1.7231    0.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1970    2.1752   -0.3250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1235    3.0051   -0.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3728    2.2675   -1.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2279    3.2031   -1.8997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4202    4.2619   -0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8941    5.4091   -0.7411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7988    4.1926    1.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4007    5.1265    2.0815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1003    2.8162    1.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5127    2.7506    1.8830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4064   -0.8119    0.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0226   -2.0210    0.3934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3544   -2.1859   -0.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1046   -1.2629   -1.7263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9965   -3.4401   -1.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2586   -4.4001   -0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8864   -5.6255   -0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2281   -5.8454   -2.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8385   -7.0432   -2.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1089   -8.0299   -1.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7134   -9.2127   -2.1258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7672   -7.8126   -0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1712   -6.6361   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8792    0.7048   -1.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5481    1.4868   -2.8866 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576    1.1334   -1.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3395    0.3211   -0.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1098   -1.1051   -1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7371    0.7300    0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3732    0.3288    1.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6274   -0.4823    1.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5181    0.2972    0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9035   -0.2742    0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8304   -1.7166    0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8414    0.3973    1.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2340   -0.1408    1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8037    0.0210   -0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0480   -0.5709   -0.3666 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0810    0.3153   -0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8410    0.2529    0.6732 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4301   -0.9745    0.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1425   -0.9843    2.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7757   -2.0046    2.5390 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1332    0.1368    2.9616 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4743   -1.2674   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3618   -0.1905   -0.3241 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7023   -1.3025   -1.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7889   -2.3264   -1.6080 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0189    0.0679   -1.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5430    0.3116   -2.9045 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9038   -0.5037   -1.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1195   -1.9713   -1.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3108    0.2221   -2.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4938   -0.1178   -1.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5400   -0.7876   -2.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3728    0.1582   -2.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8412    0.6884   -0.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043    2.2277   -1.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4472    1.5724    0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916    1.7495    1.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1803    4.5572    0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1795    4.8397    2.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6139    4.0122    2.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9483    3.2417    2.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938    2.9435    3.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3488    1.5895    3.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9745    2.2409    0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3449    3.8483    0.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7443    3.1081   -1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1799    2.1166   -1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6577   -1.9762    0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0859   -0.3628    4.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9675   -1.8746    4.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8473   -0.8076    3.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7256    1.7187    3.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3425   -0.4354    1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2095    0.8562    0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6501    3.3518   -1.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0279    1.5946   -2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8078    1.6132   -0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6681    3.9285   -2.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5097    4.3932   -0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0716    5.7326   -0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7235    4.3920    1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3679    4.8486    3.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7646    2.8220    2.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8252    1.8352    2.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3181   -0.1792   -0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2258   -3.5025   -2.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9861   -4.2495    0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0628   -5.1449   -3.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1119   -7.2275   -3.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2163  -10.0305   -2.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9713   -8.5711    0.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9013   -6.4706    0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0906   -0.3257   -2.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498    2.1172   -3.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9183    0.9313   -2.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5658    2.2205   -1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4719   -1.5724   -0.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6025   -1.2849   -2.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0105   -1.7431   -1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015    0.5730    2.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3561   -1.4693    0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1125   -0.5140    2.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610    1.2652    0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0452   -2.2909    0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7833   -2.2566    0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7274   -1.6702    1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4984    0.2488    2.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8927    1.4929    1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3401   -1.1804    1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8601    0.4727    1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9558    1.1203   -0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7541    1.3755   -0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6823   -1.7959    0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9867    0.6545    3.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9528   -2.2159   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7221   -0.0486   -1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4592   -1.3342   -2.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2120   -2.1558   -2.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8777    0.7923   -1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2610    1.2538   -2.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7272   -2.1517   -2.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7380   -2.4572   -0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1810   -2.5351   -1.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9362   -0.4213   -3.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9186    1.1225   -2.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4296    0.5628   -3.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4600    0.9871   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9975   -0.8737   -3.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2985   -1.8004   -1.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800   -0.2472   -2.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7904    1.0059   -2.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1768    2.6816   -0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152    2.6592   -0.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5305    2.4868   -2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1577    2.6653    0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2748    2.0986    2.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4267    0.7795    2.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
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 76155  1  0
 77156  1  0
 77157  1  0
M  END
Download

PDB for HMDB0037919 (Tragopogonsaponin F)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -5.358  -1.538   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.974  -2.308   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.742  -1.538   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.742   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.742   1.538   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.028   4.616   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.028   3.078   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.358   2.308   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.585   3.078   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.974   2.308   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.974   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.358   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.358   1.538   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.644   4.616   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.644   3.078   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.412   2.308   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.412   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.028   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.358   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.358  -0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.644   0.000   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.644   1.538   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.031   2.308   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.412  -0.770   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -6.744   0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.974   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.974  -1.538   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -9.363  -2.308   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -7.515  -3.697   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.744  -2.308   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.974  -3.697   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.644   6.773   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.412   5.389   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.182   6.773   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -10.698  -3.078   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -10.698  -4.618   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -12.033  -5.389   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -13.368  -4.618   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -13.368  -3.078   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -12.033  -2.308   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -12.033  -6.929   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -13.368  -7.699   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -14.703  -5.389   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -14.703  -2.308   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -12.033  -0.770   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       5.366   3.078   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       5.366   4.616   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       6.698   5.389   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.028   4.616   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.028   3.078   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.698   2.308   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       6.698   0.770   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       9.363   2.308   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       9.363   5.389   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       6.698  -0.770   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.028  -1.538   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       5.366  -1.538   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       9.363  -0.770   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      10.703  -1.538   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      12.038  -0.770   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      13.371  -1.538   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      13.371  -3.078   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      12.038  -3.846   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      10.703  -3.078   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      14.703  -3.846   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      10.703   3.078   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      10.703   4.616   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      12.038   5.389   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      13.371   4.616   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      13.371   3.078   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      12.038   2.308   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      12.038   6.929   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      10.703   7.699   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      12.038   0.770   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      14.703   2.308   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      14.703   5.389   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0     -10.698  -7.699   0.000  0.00  0.00           O+0
CONECT    1    2   12   30                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   11   19                                             
CONECT    5    4                                                            
CONECT    6    7   33                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9   19                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    4   10   12                                                  
CONECT   12    1   11   13   25                                             
CONECT   13   12                                                            
CONECT   14   15   33                                                       
CONECT   15   14   16                                                       
CONECT   16    7   15   17   22                                             
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19    4    8   18   20                                             
CONECT   20   19                                                            
CONECT   21   22                                                            
CONECT   22   16   21   23                                                  
CONECT   23   22   46                                                       
CONECT   24   17                                                            
CONECT   25   12   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   35                                                       
CONECT   29   30                                                            
CONECT   30    1   27   29   31                                             
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33    6   14   32   34                                             
CONECT   34   33                                                            
CONECT   35   28   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   41                                                  
CONECT   38   37   39   43                                                  
CONECT   39   38   40   44                                                  
CONECT   40   35   39   45                                                  
CONECT   41   37   42   77                                                  
CONECT   42   41                                                            
CONECT   43   38                                                            
CONECT   44   39                                                            
CONECT   45   40                                                            
CONECT   46   23   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   54                                                  
CONECT   50   49   51   53                                                  
CONECT   51   46   50   52                                                  
CONECT   52   51   55                                                       
CONECT   53   50   66                                                       
CONECT   54   49                                                            
CONECT   55   52   56   57                                                  
CONECT   56   55   58                                                       
CONECT   57   55                                                            
CONECT   58   56   59                                                       
CONECT   59   58   60   64                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63   65                                                  
CONECT   63   62   64                                                       
CONECT   64   59   63                                                       
CONECT   65   62                                                            
CONECT   66   53   67   71                                                  
CONECT   67   66   68                                                       
CONECT   68   67   69   72                                                  
CONECT   69   68   70   76                                                  
CONECT   70   69   71   75                                                  
CONECT   71   66   70   74                                                  
CONECT   72   68   73                                                       
CONECT   73   72                                                            
CONECT   74   71                                                            
CONECT   75   70                                                            
CONECT   76   69                                                            
CONECT   77   41                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  170    0
END
Download

3D PDB for HMDB0037919 (Tragopogonsaponin F)

COMPND    HMDB0037919
HETATM    1  C1  UNL     1      -1.475   4.145   1.852  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.179   2.784   1.699  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.024   2.630   2.929  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.017   2.779   0.486  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.407   2.299  -0.765  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.485   1.094  -0.565  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.293  -0.045  -0.121  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.195  -1.203  -0.626  1.00  0.00           O  
HETATM    9  O2  UNL     1      -3.223   0.055   0.881  1.00  0.00           O  
HETATM   10  C8  UNL     1      -4.001  -1.066   1.307  1.00  0.00           C  
HETATM   11  O3  UNL     1      -3.929  -1.411   2.583  1.00  0.00           O  
HETATM   12  C9  UNL     1      -4.732  -0.969   3.555  1.00  0.00           C  
HETATM   13  C10 UNL     1      -5.975  -0.248   3.222  1.00  0.00           C  
HETATM   14  O4  UNL     1      -5.989   0.969   3.947  1.00  0.00           O  
HETATM   15  C11 UNL     1      -6.295  -0.075   1.799  1.00  0.00           C  
HETATM   16  O5  UNL     1      -6.322   1.281   1.497  1.00  0.00           O  
HETATM   17  C12 UNL     1      -7.527   1.723   0.960  1.00  0.00           C  
HETATM   18  O6  UNL     1      -7.197   2.175  -0.325  1.00  0.00           O  
HETATM   19  C13 UNL     1      -8.123   3.005  -0.895  1.00  0.00           C  
HETATM   20  C14 UNL     1      -9.373   2.268  -1.347  1.00  0.00           C  
HETATM   21  O7  UNL     1     -10.228   3.203  -1.900  1.00  0.00           O  
HETATM   22  C15 UNL     1      -8.420   4.262  -0.134  1.00  0.00           C  
HETATM   23  O8  UNL     1      -7.894   5.409  -0.741  1.00  0.00           O  
HETATM   24  C16 UNL     1      -7.799   4.193   1.250  1.00  0.00           C  
HETATM   25  O9  UNL     1      -8.401   5.126   2.082  1.00  0.00           O  
HETATM   26  C17 UNL     1      -8.100   2.816   1.815  1.00  0.00           C  
HETATM   27  O10 UNL     1      -9.513   2.751   1.883  1.00  0.00           O  
HETATM   28  C18 UNL     1      -5.406  -0.812   0.837  1.00  0.00           C  
HETATM   29  O11 UNL     1      -6.023  -2.021   0.393  1.00  0.00           O  
HETATM   30  C19 UNL     1      -6.354  -2.186  -0.924  1.00  0.00           C  
HETATM   31  O12 UNL     1      -6.105  -1.263  -1.726  1.00  0.00           O  
HETATM   32  C20 UNL     1      -6.996  -3.440  -1.369  1.00  0.00           C  
HETATM   33  C21 UNL     1      -7.259  -4.400  -0.527  1.00  0.00           C  
HETATM   34  C22 UNL     1      -7.886  -5.625  -0.964  1.00  0.00           C  
HETATM   35  C23 UNL     1      -8.228  -5.845  -2.266  1.00  0.00           C  
HETATM   36  C24 UNL     1      -8.839  -7.043  -2.657  1.00  0.00           C  
HETATM   37  C25 UNL     1      -9.109  -8.030  -1.732  1.00  0.00           C  
HETATM   38  O13 UNL     1      -9.713  -9.213  -2.126  1.00  0.00           O  
HETATM   39  C26 UNL     1      -8.767  -7.813  -0.423  1.00  0.00           C  
HETATM   40  C27 UNL     1      -8.171  -6.636  -0.059  1.00  0.00           C  
HETATM   41  C28 UNL     1      -0.879   0.705  -1.912  1.00  0.00           C  
HETATM   42  O14 UNL     1      -1.548   1.487  -2.887  1.00  0.00           O  
HETATM   43  C29 UNL     1       0.558   1.133  -1.942  1.00  0.00           C  
HETATM   44  C30 UNL     1       1.339   0.321  -0.929  1.00  0.00           C  
HETATM   45  C31 UNL     1       1.110  -1.105  -1.252  1.00  0.00           C  
HETATM   46  C32 UNL     1       0.737   0.730   0.392  1.00  0.00           C  
HETATM   47  C33 UNL     1       1.373   0.329   1.480  1.00  0.00           C  
HETATM   48  C34 UNL     1       2.627  -0.482   1.262  1.00  0.00           C  
HETATM   49  C35 UNL     1       3.518   0.297   0.290  1.00  0.00           C  
HETATM   50  C36 UNL     1       4.903  -0.274   0.203  1.00  0.00           C  
HETATM   51  C37 UNL     1       4.830  -1.717   0.684  1.00  0.00           C  
HETATM   52  C38 UNL     1       5.841   0.397   1.185  1.00  0.00           C  
HETATM   53  C39 UNL     1       7.234  -0.141   1.086  1.00  0.00           C  
HETATM   54  C40 UNL     1       7.804   0.021  -0.307  1.00  0.00           C  
HETATM   55  O15 UNL     1       9.048  -0.571  -0.367  1.00  0.00           O  
HETATM   56  C41 UNL     1      10.081   0.315  -0.518  1.00  0.00           C  
HETATM   57  O16 UNL     1      10.841   0.253   0.673  1.00  0.00           O  
HETATM   58  C42 UNL     1      11.430  -0.975   0.837  1.00  0.00           C  
HETATM   59  C43 UNL     1      12.143  -0.984   2.139  1.00  0.00           C  
HETATM   60  O17 UNL     1      12.776  -2.005   2.539  1.00  0.00           O  
HETATM   61  O18 UNL     1      12.133   0.137   2.962  1.00  0.00           O  
HETATM   62  C44 UNL     1      12.474  -1.267  -0.234  1.00  0.00           C  
HETATM   63  O19 UNL     1      13.362  -0.191  -0.324  1.00  0.00           O  
HETATM   64  C45 UNL     1      11.702  -1.303  -1.552  1.00  0.00           C  
HETATM   65  O20 UNL     1      10.789  -2.326  -1.608  1.00  0.00           O  
HETATM   66  C46 UNL     1      11.019   0.068  -1.644  1.00  0.00           C  
HETATM   67  O21 UNL     1      10.543   0.312  -2.904  1.00  0.00           O  
HETATM   68  C47 UNL     1       6.904  -0.504  -1.374  1.00  0.00           C  
HETATM   69  C48 UNL     1       7.119  -1.971  -1.671  1.00  0.00           C  
HETATM   70  C49 UNL     1       7.311   0.222  -2.670  1.00  0.00           C  
HETATM   71  C50 UNL     1       5.494  -0.118  -1.142  1.00  0.00           C  
HETATM   72  C51 UNL     1       4.540  -0.788  -2.118  1.00  0.00           C  
HETATM   73  C52 UNL     1       3.373   0.158  -2.244  1.00  0.00           C  
HETATM   74  C53 UNL     1       2.841   0.688  -0.960  1.00  0.00           C  
HETATM   75  C54 UNL     1       2.804   2.228  -1.083  1.00  0.00           C  
HETATM   76  C55 UNL     1      -0.447   1.572   0.394  1.00  0.00           C  
HETATM   77  C56 UNL     1      -1.092   1.750   1.733  1.00  0.00           C  
HETATM   78  H1  UNL     1      -1.180   4.557   0.887  1.00  0.00           H  
HETATM   79  H2  UNL     1      -2.180   4.840   2.393  1.00  0.00           H  
HETATM   80  H3  UNL     1      -0.614   4.012   2.540  1.00  0.00           H  
HETATM   81  H4  UNL     1      -3.948   3.242   2.897  1.00  0.00           H  
HETATM   82  H5  UNL     1      -2.494   2.943   3.856  1.00  0.00           H  
HETATM   83  H6  UNL     1      -3.349   1.590   3.125  1.00  0.00           H  
HETATM   84  H7  UNL     1      -3.975   2.241   0.623  1.00  0.00           H  
HETATM   85  H8  UNL     1      -3.345   3.848   0.304  1.00  0.00           H  
HETATM   86  H9  UNL     1      -1.744   3.108  -1.181  1.00  0.00           H  
HETATM   87  H10 UNL     1      -3.180   2.117  -1.528  1.00  0.00           H  
HETATM   88  H11 UNL     1      -3.658  -1.976   0.698  1.00  0.00           H  
HETATM   89  H12 UNL     1      -4.086  -0.363   4.269  1.00  0.00           H  
HETATM   90  H13 UNL     1      -4.967  -1.875   4.213  1.00  0.00           H  
HETATM   91  H14 UNL     1      -6.847  -0.808   3.688  1.00  0.00           H  
HETATM   92  H15 UNL     1      -5.726   1.719   3.380  1.00  0.00           H  
HETATM   93  H16 UNL     1      -7.342  -0.435   1.538  1.00  0.00           H  
HETATM   94  H17 UNL     1      -8.209   0.856   0.914  1.00  0.00           H  
HETATM   95  H18 UNL     1      -7.650   3.352  -1.866  1.00  0.00           H  
HETATM   96  H19 UNL     1      -9.028   1.595  -2.185  1.00  0.00           H  
HETATM   97  H20 UNL     1      -9.808   1.613  -0.594  1.00  0.00           H  
HETATM   98  H21 UNL     1      -9.668   3.928  -2.302  1.00  0.00           H  
HETATM   99  H22 UNL     1      -9.510   4.393  -0.076  1.00  0.00           H  
HETATM  100  H23 UNL     1      -7.072   5.733  -0.293  1.00  0.00           H  
HETATM  101  H24 UNL     1      -6.724   4.392   1.220  1.00  0.00           H  
HETATM  102  H25 UNL     1      -8.368   4.849   3.039  1.00  0.00           H  
HETATM  103  H26 UNL     1      -7.765   2.822   2.858  1.00  0.00           H  
HETATM  104  H27 UNL     1      -9.825   1.835   2.029  1.00  0.00           H  
HETATM  105  H28 UNL     1      -5.318  -0.179  -0.082  1.00  0.00           H  
HETATM  106  H29 UNL     1      -7.226  -3.502  -2.405  1.00  0.00           H  
HETATM  107  H30 UNL     1      -6.986  -4.249   0.532  1.00  0.00           H  
HETATM  108  H31 UNL     1      -8.063  -5.145  -3.064  1.00  0.00           H  
HETATM  109  H32 UNL     1      -9.112  -7.228  -3.674  1.00  0.00           H  
HETATM  110  H33 UNL     1      -9.216 -10.030  -2.426  1.00  0.00           H  
HETATM  111  H34 UNL     1      -8.971  -8.571   0.305  1.00  0.00           H  
HETATM  112  H35 UNL     1      -7.901  -6.471   0.988  1.00  0.00           H  
HETATM  113  H36 UNL     1      -1.091  -0.326  -2.175  1.00  0.00           H  
HETATM  114  H37 UNL     1      -0.950   2.117  -3.335  1.00  0.00           H  
HETATM  115  H38 UNL     1       0.918   0.931  -2.978  1.00  0.00           H  
HETATM  116  H39 UNL     1       0.566   2.220  -1.714  1.00  0.00           H  
HETATM  117  H40 UNL     1       0.472  -1.572  -0.482  1.00  0.00           H  
HETATM  118  H41 UNL     1       0.603  -1.285  -2.247  1.00  0.00           H  
HETATM  119  H42 UNL     1       2.010  -1.743  -1.313  1.00  0.00           H  
HETATM  120  H43 UNL     1       1.001   0.573   2.441  1.00  0.00           H  
HETATM  121  H44 UNL     1       2.356  -1.469   0.975  1.00  0.00           H  
HETATM  122  H45 UNL     1       3.113  -0.514   2.258  1.00  0.00           H  
HETATM  123  H46 UNL     1       3.661   1.265   0.883  1.00  0.00           H  
HETATM  124  H47 UNL     1       4.045  -2.291   0.180  1.00  0.00           H  
HETATM  125  H48 UNL     1       5.783  -2.257   0.513  1.00  0.00           H  
HETATM  126  H49 UNL     1       4.727  -1.670   1.790  1.00  0.00           H  
HETATM  127  H50 UNL     1       5.498   0.249   2.231  1.00  0.00           H  
HETATM  128  H51 UNL     1       5.893   1.493   1.036  1.00  0.00           H  
HETATM  129  H52 UNL     1       7.340  -1.180   1.460  1.00  0.00           H  
HETATM  130  H53 UNL     1       7.860   0.473   1.771  1.00  0.00           H  
HETATM  131  H54 UNL     1       7.956   1.120  -0.420  1.00  0.00           H  
HETATM  132  H55 UNL     1       9.754   1.375  -0.573  1.00  0.00           H  
HETATM  133  H56 UNL     1      10.682  -1.796   0.776  1.00  0.00           H  
HETATM  134  H57 UNL     1      12.987   0.655   3.152  1.00  0.00           H  
HETATM  135  H58 UNL     1      12.953  -2.216  -0.000  1.00  0.00           H  
HETATM  136  H59 UNL     1      13.722  -0.049  -1.223  1.00  0.00           H  
HETATM  137  H60 UNL     1      12.459  -1.334  -2.359  1.00  0.00           H  
HETATM  138  H61 UNL     1      10.212  -2.156  -2.395  1.00  0.00           H  
HETATM  139  H62 UNL     1      11.878   0.792  -1.497  1.00  0.00           H  
HETATM  140  H63 UNL     1      10.261   1.254  -2.951  1.00  0.00           H  
HETATM  141  H64 UNL     1       7.727  -2.152  -2.592  1.00  0.00           H  
HETATM  142  H65 UNL     1       7.738  -2.457  -0.859  1.00  0.00           H  
HETATM  143  H66 UNL     1       6.181  -2.535  -1.843  1.00  0.00           H  
HETATM  144  H67 UNL     1       7.936  -0.421  -3.321  1.00  0.00           H  
HETATM  145  H68 UNL     1       7.919   1.123  -2.450  1.00  0.00           H  
HETATM  146  H69 UNL     1       6.430   0.563  -3.245  1.00  0.00           H  
HETATM  147  H70 UNL     1       5.460   0.987  -1.364  1.00  0.00           H  
HETATM  148  H71 UNL     1       4.997  -0.874  -3.133  1.00  0.00           H  
HETATM  149  H72 UNL     1       4.299  -1.800  -1.809  1.00  0.00           H  
HETATM  150  H73 UNL     1       2.580  -0.247  -2.918  1.00  0.00           H  
HETATM  151  H74 UNL     1       3.790   1.006  -2.874  1.00  0.00           H  
HETATM  152  H75 UNL     1       2.177   2.682  -0.306  1.00  0.00           H  
HETATM  153  H76 UNL     1       3.815   2.659  -0.931  1.00  0.00           H  
HETATM  154  H77 UNL     1       2.531   2.487  -2.126  1.00  0.00           H  
HETATM  155  H78 UNL     1      -0.158   2.665   0.117  1.00  0.00           H  
HETATM  156  H79 UNL     1      -0.275   2.099   2.437  1.00  0.00           H  
HETATM  157  H80 UNL     1      -1.427   0.780   2.114  1.00  0.00           H  
CONECT    1    2   78   79   80
CONECT    2    3    4   77
CONECT    3   81   82   83
CONECT    4    5   84   85
CONECT    5    6   86   87
CONECT    6    7   41   76
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   28   88
CONECT   11   12
CONECT   12   13   89   90
CONECT   13   14   15   91
CONECT   14   92
CONECT   15   16   28   93
CONECT   16   17
CONECT   17   18   26   94
CONECT   18   19
CONECT   19   20   22   95
CONECT   20   21   96   97
CONECT   21   98
CONECT   22   23   24   99
CONECT   23  100
CONECT   24   25   26  101
CONECT   25  102
CONECT   26   27  103
CONECT   27  104
CONECT   28   29  105
CONECT   29   30
CONECT   30   31   31   32
CONECT   32   33   33  106
CONECT   33   34  107
CONECT   34   35   35   40
CONECT   35   36  108
CONECT   36   37   37  109
CONECT   37   38   39
CONECT   38  110
CONECT   39   40   40  111
CONECT   40  112
CONECT   41   42   43  113
CONECT   42  114
CONECT   43   44  115  116
CONECT   44   45   46   74
CONECT   45  117  118  119
CONECT   46   47   47   76
CONECT   47   48  120
CONECT   48   49  121  122
CONECT   49   50   74  123
CONECT   50   51   52   71
CONECT   51  124  125  126
CONECT   52   53  127  128
CONECT   53   54  129  130
CONECT   54   55   68  131
CONECT   55   56
CONECT   56   57   66  132
CONECT   57   58
CONECT   58   59   62  133
CONECT   59   60   60   61
CONECT   61  134
CONECT   62   63   64  135
CONECT   63  136
CONECT   64   65   66  137
CONECT   65  138
CONECT   66   67  139
CONECT   67  140
CONECT   68   69   70   71
CONECT   69  141  142  143
CONECT   70  144  145  146
CONECT   71   72  147
CONECT   72   73  148  149
CONECT   73   74  150  151
CONECT   74   75
CONECT   75  152  153  154
CONECT   76   77  155
CONECT   77  156  157
END
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SMILES for HMDB0037919 (Tragopogonsaponin F)

CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OCC(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC(=O)\C=C\C1=CC=C(O)C=C1
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INCHI for HMDB0037919 (Tragopogonsaponin F)

InChI=1S/C56H80O21/c1-51(2)20-21-56(50(70)77-49-45(74-36(61)15-10-26-8-11-27(58)12-9-26)43(30(59)25-71-49)75-47-41(66)38(63)37(62)31(24-57)72-47)29(22-51)28-13-14-33-53(5)18-17-35(73-48-42(67)39(64)40(65)44(76-48)46(68)69)52(3,4)32(53)16-19-54(33,6)55(28,7)23-34(56)60/h8-13,15,29-35,37-45,47-49,57-60,62-67H,14,16-25H2,1-7H3,(H,68,69)/b15-10+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3,4,5-Trihydroxy-6-[(8-hydroxy-8a-{[(5-hydroxy-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]carbonyl}-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]oxane-2-carboxylateHMDB
Chemical FormulaC56H80O21
Average Molecular Weight1089.2218
Monoisotopic Molecular Weight1088.519209622
IUPAC Name3,4,5-trihydroxy-6-[(8-hydroxy-8a-{[(5-hydroxy-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]carbonyl}-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]oxane-2-carboxylic acid
Traditional Name3,4,5-trihydroxy-6-[(8-hydroxy-8a-{[(5-hydroxy-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]carbonyl}-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]oxane-2-carboxylic acid
CAS Registry Number134361-68-5
SMILES
CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OCC(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC(=O)\C=C\C1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C56H80O21/c1-51(2)20-21-56(50(70)77-49-45(74-36(61)15-10-26-8-11-27(58)12-9-26)43(30(59)25-71-49)75-47-41(66)38(63)37(62)31(24-57)72-47)29(22-51)28-13-14-33-53(5)18-17-35(73-48-42(67)39(64)40(65)44(76-48)46(68)69)52(3,4)32(53)16-19-54(33,6)55(28,7)23-34(56)60/h8-13,15,29-35,37-45,47-49,57-60,62-67H,14,16-25H2,1-7H3,(H,68,69)/b15-10+
InChI KeyQZHICJNADLHUTJ-XNTDXEJSSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentTriterpene saponins
Alternative Parents
Substituents
  • Triterpene saponin
  • Triterpenoid
  • 1-o-glucuronide
  • O-glucuronide
  • Coumaric acid ester
  • Glucuronic acid or derivatives
  • Cinnamic acid or derivatives
  • Coumaric acid or derivatives
  • Hydroxycinnamic acid or derivatives
  • Cinnamic acid ester
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Tricarboxylic acid or derivatives
  • Styrene
  • Fatty acid ester
  • 1-hydroxy-2-unsubstituted benzenoid
  • Beta-hydroxy acid
  • Phenol
  • Hydroxy acid
  • Oxane
  • Fatty acyl
  • Benzenoid
  • Monocyclic benzene moiety
  • Pyran
  • Cyclic alcohol
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Carboxylic acid ester
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Polyol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Acetal
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Organic oxide
  • Alcohol
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
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 Solubility0.069 g/LALOGPS
logP3.09ALOGPS
logP3.24ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)3.59ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area338.35 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity267.85 m³·mol⁻¹ChemAxon
Polarizability116.23 ųChemAxon
Number of Rings9ChemAxon
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]-357.94330932474
DeepCCS[M+Na]+331.92830932474
AllCCS[M+H]+328.732859911
AllCCS[M+H-H2O]+329.032859911
AllCCS[M+NH4]+328.332859911
AllCCS[M+Na]+328.232859911
AllCCS[M-H]-239.832859911
AllCCS[M+Na-2H]-245.932859911
AllCCS[M+HCOO]-252.632859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tragopogonsaponin F 10V, Positive-QTOFsplash10-059t-6300509237-1135348f96e85c0f7d292016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tragopogonsaponin F 20V, Positive-QTOFsplash10-0002-1500705936-4bcef3c6f791b9baebe12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tragopogonsaponin F 40V, Positive-QTOFsplash10-00dj-1320701911-0e5170aaaad155bb994a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tragopogonsaponin F 10V, Negative-QTOFsplash10-0401-8900116027-72a8150bacd7e5ef81a22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tragopogonsaponin F 20V, Negative-QTOFsplash10-03di-2910102112-d5de812bde8c21a315532016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tragopogonsaponin F 40V, Negative-QTOFsplash10-03dj-2900000100-2448f6e0917e6f7edfe32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tragopogonsaponin F 10V, Negative-QTOFsplash10-000j-9610608000-3c31fd5ffdd24a446e2c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tragopogonsaponin F 20V, Negative-QTOFsplash10-014r-9600021007-55a15d79952853ab7cfa2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tragopogonsaponin F 40V, Negative-QTOFsplash10-02t9-9700132105-389c2760c45575c11e282021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tragopogonsaponin F 10V, Positive-QTOFsplash10-006t-9400201051-669087b0f5523551425b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tragopogonsaponin F 20V, Positive-QTOFsplash10-000i-4902210512-6c558acf7516e026f2402021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tragopogonsaponin F 40V, Positive-QTOFsplash10-052s-9810816614-c8aadf7132097e0d42882021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB017081
KNApSAcK IDC00040532
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14827916
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.