Hmdb loader

Showing metabocard for beta1-Tomatidine (HMDB0029343)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:29:50 UTC
Update Date2022-03-07 02:52:08 UTC
HMDB IDHMDB0029343
Secondary Accession Numbers
  • HMDB29343
Metabolite Identification
Common Namebeta1-Tomatidine
Descriptionbeta1-Tomatidine, also known as β1-tomatidine, belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. beta1-Tomatidine is a very strong basic compound (based on its pKa).
Structure
Data?1582753406
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029343 (beta1-Tomatidine)


  Mrv0541 05061304442D          

 63 71  0  0  0  0            999 V2000
    2.5224   -0.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4270    0.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2004   -0.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6545   -0.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4876   -2.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6640   -2.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6277   -1.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8476   -0.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3768   -0.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0240   -0.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5532   -0.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4417   -1.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7645   -1.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8834   -2.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8594   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0971   -8.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9688   -5.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8754   -4.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3365   -1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5514   -0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9409   -1.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2179   -1.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2937   -1.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1505   -1.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5504   -7.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7924   -5.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3287   -3.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3740   -7.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1626   -6.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9862   -6.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6056   -2.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4571   -6.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2354   -2.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1523   -3.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5707   -1.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0998   -0.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646   -1.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734   -0.5142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4674   -9.2619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5154   -6.1692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0518   -4.0534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7443   -8.6206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7093   -6.9544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6510   -7.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3565   -7.0502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4293   -2.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9104   -5.7675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6887   -1.3441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0415   -1.2482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1801   -7.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9584   -2.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5226   -4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2632   -5.6717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3349   -2.0234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 10  8  1  0  0  0  0
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 12  7  1  0  0  0  0
 19  1  1  0  0  0  0
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 19 15  1  0  0  0  0
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 21 13  1  0  0  0  0
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 63 26  1  0  0  0  0
 63 45  1  0  0  0  0
M  END
Download

3D MOL for HMDB0029343 (beta1-Tomatidine)

HMDB0029343
     RDKit          3D
beta1-Tomatidine
138146  0  0  0  0  0  0  0  0999 V2000
   11.8986    2.1984    0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0526    0.7451    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9027   -0.1206    1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4466   -0.1429    1.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5336   -0.2028    0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1864   -0.6871   -0.6165 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1143    0.3219   -1.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9715    1.0617    0.4205 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7839    0.9486   -0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6081    1.5260    0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4104    0.6416    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4521    0.5989    1.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6268    1.8975    1.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267    1.6343    0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5125    0.7341    0.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5380    0.3456   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3143   -0.8473    0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1284   -0.6990    1.2950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4730   -0.8304    1.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1212   -1.8620    1.6463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3495   -2.0748    1.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4617   -3.5065    0.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2719   -4.4280    1.5842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8622   -1.0874    0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2508   -1.1954   -0.0851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5892   -1.3817   -1.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2709   -2.5745   -1.6337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3780   -2.7698   -2.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7917   -3.1543   -3.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9189   -3.3528   -4.7478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8193   -1.6892   -3.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3039   -1.9299   -5.1662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2034   -0.2863   -3.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1298    0.5594   -3.7260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4667   -0.2809   -1.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2499    1.4403   -0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9976    1.3064    0.7400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0296    1.9108    1.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2386    1.3446    2.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1259    1.4804    3.5969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7463    3.3938    1.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7533    3.6668    2.4201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3497    3.8396    0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9787    5.0486   -0.1978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5809    2.8444   -1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8494    3.2959   -2.1314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4825    0.3456    0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1688    1.0452   -0.7451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2631    0.4245    1.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5824    1.5938    1.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6589   -1.9766    0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3989   -1.6548    1.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500   -0.3595    1.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1655    0.0938    3.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6140   -0.6084    1.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8236   -1.5879    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3409   -1.8638    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0036   -0.6689   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6827   -0.7595   -1.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4479   -0.5481   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2605   -1.0382    0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9484   -0.8113    2.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1082    2.6259   -0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8263    2.7941    0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6758    2.3795    1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1015    0.5976   -0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2029   -1.1544    1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5091    0.3103    2.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3366    0.8260    2.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3536   -0.9563    2.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7654   -1.5221   -0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5110    1.1947   -1.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6637   -0.0512   -1.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7898    1.3263   -1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7199    1.5168    1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4799    2.5677    0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9254    1.2107   -0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612    0.7824    2.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3114    2.2590    2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2980    2.6924    0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0277    2.5916   -0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8933    1.1512   -0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9678    1.4587    1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0672    0.1547   -1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1509    1.1970   -0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8705   -1.0828   -0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5525   -1.0111   -0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0802   -2.0772    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4539   -3.6356    0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7002   -3.5919   -0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3569   -4.8189    1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4011   -1.2732   -0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6236   -1.3625   -1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7569   -3.6883   -3.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3209    0.8431    0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3710    0.6095   -1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6325    0.4307    2.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2538    2.3194    0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357   -2.9386    0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9128   -0.6643    2.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0029343 (beta1-Tomatidine)


  Mrv0541 05061304442D          

 63 71  0  0  0  0            999 V2000
    2.5224   -0.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4270    0.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2004   -0.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6545   -0.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4876   -2.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6640   -2.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6277   -1.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8476   -0.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3768   -0.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0240   -0.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5532   -0.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4417   -1.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7645   -1.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8834   -2.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8594   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0971   -8.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9688   -5.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8754   -4.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3365   -1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5514   -0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9409   -1.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2179   -1.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2937   -1.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7470   -1.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4701   -1.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1505   -1.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5504   -7.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7924   -5.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3287   -3.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2843   -1.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3740   -7.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1626   -6.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8274   -7.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9862   -6.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6056   -2.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4571   -6.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2354   -2.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1523   -3.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4396   -5.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4118   -1.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6335   -6.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0693   -4.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5707   -1.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0998   -0.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646   -1.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734   -0.5142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4674   -9.2619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5154   -6.1692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0518   -4.0534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7443   -8.6206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7093   -6.9544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6510   -7.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3565   -7.0502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4293   -2.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9104   -5.7675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6887   -1.3441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0415   -1.2482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1801   -7.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2457   -4.8385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9584   -2.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5226   -4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2632   -5.6717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3349   -2.0234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 19  1  1  0  0  0  0
 19  7  1  0  0  0  0
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 21  5  1  0  0  0  0
 21 13  1  0  0  0  0
 22  8  1  0  0  0  0
 22 13  1  0  0  0  0
 23  6  1  0  0  0  0
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 63 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029343

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CN1

> <INCHI_IDENTIFIER>
InChI=1S/C45H75NO17/c1-19-7-12-45(46-15-19)20(2)30-26(63-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)57-40-37(56)35(54)38(29(18-49)60-40)61-42-39(34(53)32(51)28(17-48)59-42)62-41-36(55)33(52)31(50)27(16-47)58-41/h19-42,46-56H,5-18H2,1-4H3

> <INCHI_KEY>
DMUPZSDWJVULSC-UHFFFAOYSA-N

> <FORMULA>
C45H75NO17

> <MOLECULAR_WEIGHT>
902.0735

> <EXACT_MASS>
901.503499979

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
98.36117883552464

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidine]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
-0.2970499083333288

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.353897401616734

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.874916536616936

> <JCHEM_PKA_STRONGEST_BASIC>
9.539630194332574

> <JCHEM_POLAR_SURFACE_AREA>
278.93999999999994

> <JCHEM_REFRACTIVITY>
218.33670000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidine]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0029343 (beta1-Tomatidine)

HMDB0029343
     RDKit          3D
beta1-Tomatidine
138146  0  0  0  0  0  0  0  0999 V2000
   11.8986    2.1984    0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0029343 (beta1-Tomatidine)

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       4.708  -1.652   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.130   0.204   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.174  -0.685   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.422  -0.497   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.710  -4.724   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.173  -4.635   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.772  -3.342   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.249  -0.864   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.637  -0.596   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.711  -0.775   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.099  -0.506   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.291  -3.592   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.094  -3.527   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.849  -4.252   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.204  -0.710   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.315 -15.913   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.475 -10.229   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.167  -7.656   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.228  -1.901   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.363  -1.318   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.556  -3.438   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.940  -2.241   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.482  -3.259   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.328  -1.972   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.944  -3.169   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.481  -3.545   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      27.161 -14.626   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.012 -10.319   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      23.014  -6.369   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.731  -2.025   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      28.698 -14.716   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      22.704 -11.695   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      29.544 -13.429   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      24.241 -11.784   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      25.397  -5.172   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      28.853 -12.053   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      24.706  -3.796   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      24.551  -6.458   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      25.087 -10.498   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      23.169  -3.706   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      27.316 -11.963   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      24.396  -9.121   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.865  -2.062   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.253  -1.793   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.267  -2.401   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0       8.724  -0.960   0.000  0.00  0.00           N+0
HETATM   47  O   UNK     0      27.006 -17.289   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      19.629 -11.516   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      20.630  -7.566   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      29.389 -16.092   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      21.857 -12.982   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      31.082 -13.518   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      24.932 -13.160   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      26.935  -5.261   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      29.699 -10.766   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      25.552  -2.509   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      22.477  -2.330   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      26.470 -13.250   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      22.859  -9.032   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      22.322  -4.993   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      25.242  -7.835   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      26.625 -10.587   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       9.958  -3.777   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3   43                                                            
CONECT    4   44                                                            
CONECT    5    6   21                                                       
CONECT    6    5   23                                                       
CONECT    7   12   19                                                       
CONECT    8   10   22                                                       
CONECT    9   11   24                                                       
CONECT   10    8   43                                                       
CONECT   11    9   44                                                       
CONECT   12    7   45                                                       
CONECT   13   21   22                                                       
CONECT   14   25   26                                                       
CONECT   15   19   46                                                       
CONECT   16   27   47                                                       
CONECT   17   28   48                                                       
CONECT   18   29   49                                                       
CONECT   19    1    7   15                                                  
CONECT   20    2   30   45                                                  
CONECT   21    5   13   43                                                  
CONECT   22    8   13   57                                                  
CONECT   23    6   24   25                                                  
CONECT   24    9   23   43                                                  
CONECT   25   14   23   44                                                  
CONECT   26   14   30   63                                                  
CONECT   27   16   31   58                                                  
CONECT   28   17   32   59                                                  
CONECT   29   18   38   60                                                  
CONECT   30   20   26   44                                                  
CONECT   31   27   33   50                                                  
CONECT   32   28   34   51                                                  
CONECT   33   31   36   52                                                  
CONECT   34   32   39   53                                                  
CONECT   35   37   38   54                                                  
CONECT   36   33   41   55                                                  
CONECT   37   35   40   56                                                  
CONECT   38   29   35   61                                                  
CONECT   39   34   42   62                                                  
CONECT   40   37   57   60                                                  
CONECT   41   36   58   62                                                  
CONECT   42   39   59   61                                                  
CONECT   43    3   10   21   24                                             
CONECT   44    4   11   25   30                                             
CONECT   45   12   20   46   63                                             
CONECT   46   15   45                                                       
CONECT   47   16                                                            
CONECT   48   17                                                            
CONECT   49   18                                                            
CONECT   50   31                                                            
CONECT   51   32                                                            
CONECT   52   33                                                            
CONECT   53   34                                                            
CONECT   54   35                                                            
CONECT   55   36                                                            
CONECT   56   37                                                            
CONECT   57   22   40                                                       
CONECT   58   27   41                                                       
CONECT   59   28   42                                                       
CONECT   60   29   40                                                       
CONECT   61   38   42                                                       
CONECT   62   39   41                                                       
CONECT   63   26   45                                                       
MASTER        0    0    0    0    0    0    0    0   63    0  142    0
END
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3D PDB for HMDB0029343 (beta1-Tomatidine)

COMPND    HMDB0029343
HETATM    1  C1  UNL     1      11.899   2.198   0.400  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.053   0.745   0.062  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.903  -0.121   1.286  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.447  -0.143   1.761  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.534  -0.203   0.583  1.00  0.00           C  
HETATM    6  N1  UNL     1      10.186  -0.687  -0.617  1.00  0.00           N  
HETATM    7  C6  UNL     1      11.114   0.322  -1.049  1.00  0.00           C  
HETATM    8  O1  UNL     1       8.972   1.062   0.420  1.00  0.00           O  
HETATM    9  C7  UNL     1       7.784   0.949  -0.245  1.00  0.00           C  
HETATM   10  C8  UNL     1       6.608   1.526   0.488  1.00  0.00           C  
HETATM   11  C9  UNL     1       5.410   0.642   0.117  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.452   0.599   1.252  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.627   1.898   1.176  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.527   1.634   0.216  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.512   0.734   0.941  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.538   0.346  -0.106  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.314  -0.847   0.191  1.00  0.00           C  
HETATM   18  O2  UNL     1      -1.128  -0.699   1.295  1.00  0.00           O  
HETATM   19  C16 UNL     1      -2.473  -0.830   1.024  1.00  0.00           C  
HETATM   20  O3  UNL     1      -3.121  -1.862   1.646  1.00  0.00           O  
HETATM   21  C17 UNL     1      -4.349  -2.075   1.091  1.00  0.00           C  
HETATM   22  C18 UNL     1      -4.462  -3.506   0.549  1.00  0.00           C  
HETATM   23  O4  UNL     1      -4.272  -4.428   1.584  1.00  0.00           O  
HETATM   24  C19 UNL     1      -4.862  -1.087   0.122  1.00  0.00           C  
HETATM   25  O5  UNL     1      -6.251  -1.195  -0.085  1.00  0.00           O  
HETATM   26  C20 UNL     1      -6.589  -1.382  -1.392  1.00  0.00           C  
HETATM   27  O6  UNL     1      -7.271  -2.574  -1.634  1.00  0.00           O  
HETATM   28  C21 UNL     1      -7.378  -2.770  -2.996  1.00  0.00           C  
HETATM   29  C22 UNL     1      -8.792  -3.154  -3.379  1.00  0.00           C  
HETATM   30  O7  UNL     1      -8.919  -3.353  -4.748  1.00  0.00           O  
HETATM   31  C23 UNL     1      -6.819  -1.689  -3.854  1.00  0.00           C  
HETATM   32  O8  UNL     1      -7.304  -1.930  -5.166  1.00  0.00           O  
HETATM   33  C24 UNL     1      -7.203  -0.286  -3.446  1.00  0.00           C  
HETATM   34  O9  UNL     1      -6.130   0.559  -3.726  1.00  0.00           O  
HETATM   35  C25 UNL     1      -7.467  -0.281  -1.968  1.00  0.00           C  
HETATM   36  O10 UNL     1      -7.191   0.880  -1.310  1.00  0.00           O  
HETATM   37  C26 UNL     1      -8.250   1.440  -0.631  1.00  0.00           C  
HETATM   38  O11 UNL     1      -7.998   1.306   0.740  1.00  0.00           O  
HETATM   39  C27 UNL     1      -9.030   1.911   1.414  1.00  0.00           C  
HETATM   40  C28 UNL     1      -9.239   1.345   2.801  1.00  0.00           C  
HETATM   41  O12 UNL     1      -8.126   1.480   3.597  1.00  0.00           O  
HETATM   42  C29 UNL     1      -8.746   3.394   1.450  1.00  0.00           C  
HETATM   43  O13 UNL     1      -7.753   3.667   2.420  1.00  0.00           O  
HETATM   44  C30 UNL     1      -8.350   3.840   0.089  1.00  0.00           C  
HETATM   45  O14 UNL     1      -8.979   5.049  -0.198  1.00  0.00           O  
HETATM   46  C31 UNL     1      -8.581   2.844  -1.013  1.00  0.00           C  
HETATM   47  O15 UNL     1      -7.849   3.296  -2.131  1.00  0.00           O  
HETATM   48  C32 UNL     1      -4.482   0.346   0.437  1.00  0.00           C  
HETATM   49  O16 UNL     1      -4.169   1.045  -0.745  1.00  0.00           O  
HETATM   50  C33 UNL     1      -3.263   0.424   1.323  1.00  0.00           C  
HETATM   51  O17 UNL     1      -2.582   1.594   1.004  1.00  0.00           O  
HETATM   52  C34 UNL     1       0.659  -1.977   0.440  1.00  0.00           C  
HETATM   53  C35 UNL     1       1.399  -1.655   1.701  1.00  0.00           C  
HETATM   54  C36 UNL     1       2.150  -0.359   1.716  1.00  0.00           C  
HETATM   55  C37 UNL     1       2.166   0.094   3.193  1.00  0.00           C  
HETATM   56  C38 UNL     1       3.614  -0.608   1.386  1.00  0.00           C  
HETATM   57  C39 UNL     1       3.824  -1.588   0.251  1.00  0.00           C  
HETATM   58  C40 UNL     1       5.341  -1.864   0.257  1.00  0.00           C  
HETATM   59  C41 UNL     1       6.004  -0.669  -0.328  1.00  0.00           C  
HETATM   60  C42 UNL     1       5.683  -0.759  -1.840  1.00  0.00           C  
HETATM   61  C43 UNL     1       7.448  -0.548  -0.231  1.00  0.00           C  
HETATM   62  C44 UNL     1       8.261  -1.038   0.860  1.00  0.00           C  
HETATM   63  C45 UNL     1       7.948  -0.811   2.266  1.00  0.00           C  
HETATM   64  H1  UNL     1      11.108   2.626  -0.272  1.00  0.00           H  
HETATM   65  H2  UNL     1      12.826   2.794   0.168  1.00  0.00           H  
HETATM   66  H3  UNL     1      11.676   2.380   1.471  1.00  0.00           H  
HETATM   67  H4  UNL     1      13.102   0.598  -0.306  1.00  0.00           H  
HETATM   68  H5  UNL     1      12.203  -1.154   1.099  1.00  0.00           H  
HETATM   69  H6  UNL     1      12.509   0.310   2.090  1.00  0.00           H  
HETATM   70  H7  UNL     1      10.337   0.826   2.333  1.00  0.00           H  
HETATM   71  H8  UNL     1      10.354  -0.956   2.476  1.00  0.00           H  
HETATM   72  H9  UNL     1      10.765  -1.522  -0.306  1.00  0.00           H  
HETATM   73  H10 UNL     1      10.511   1.195  -1.416  1.00  0.00           H  
HETATM   74  H11 UNL     1      11.664  -0.051  -1.943  1.00  0.00           H  
HETATM   75  H12 UNL     1       7.790   1.326  -1.279  1.00  0.00           H  
HETATM   76  H13 UNL     1       6.720   1.517   1.582  1.00  0.00           H  
HETATM   77  H14 UNL     1       6.480   2.568   0.174  1.00  0.00           H  
HETATM   78  H15 UNL     1       4.925   1.211  -0.724  1.00  0.00           H  
HETATM   79  H16 UNL     1       5.061   0.782   2.191  1.00  0.00           H  
HETATM   80  H17 UNL     1       3.311   2.259   2.148  1.00  0.00           H  
HETATM   81  H18 UNL     1       4.298   2.692   0.742  1.00  0.00           H  
HETATM   82  H19 UNL     1       2.028   2.592  -0.042  1.00  0.00           H  
HETATM   83  H20 UNL     1       2.893   1.151  -0.699  1.00  0.00           H  
HETATM   84  H21 UNL     1       0.968   1.459   1.621  1.00  0.00           H  
HETATM   85  H22 UNL     1       1.067   0.155  -1.060  1.00  0.00           H  
HETATM   86  H23 UNL     1      -0.151   1.197  -0.317  1.00  0.00           H  
HETATM   87  H24 UNL     1      -0.870  -1.083  -0.739  1.00  0.00           H  
HETATM   88  H25 UNL     1      -2.553  -1.011  -0.069  1.00  0.00           H  
HETATM   89  H26 UNL     1      -5.080  -2.077   1.962  1.00  0.00           H  
HETATM   90  H27 UNL     1      -5.454  -3.636   0.075  1.00  0.00           H  
HETATM   91  H28 UNL     1      -3.700  -3.592  -0.250  1.00  0.00           H  
HETATM   92  H29 UNL     1      -3.357  -4.819   1.429  1.00  0.00           H  
HETATM   93  H30 UNL     1      -4.401  -1.273  -0.874  1.00  0.00           H  
HETATM   94  H31 UNL     1      -5.624  -1.363  -1.979  1.00  0.00           H  
HETATM   95  H32 UNL     1      -6.757  -3.688  -3.214  1.00  0.00           H  
HETATM   96  H33 UNL     1      -9.111  -4.094  -2.882  1.00  0.00           H  
HETATM   97  H34 UNL     1      -9.542  -2.382  -3.112  1.00  0.00           H  
HETATM   98  H35 UNL     1      -9.603  -2.779  -5.171  1.00  0.00           H  
HETATM   99  H36 UNL     1      -5.716  -1.805  -3.956  1.00  0.00           H  
HETATM  100  H37 UNL     1      -7.605  -1.058  -5.556  1.00  0.00           H  
HETATM  101  H38 UNL     1      -8.114  -0.025  -4.039  1.00  0.00           H  
HETATM  102  H39 UNL     1      -6.472   1.352  -4.236  1.00  0.00           H  
HETATM  103  H40 UNL     1      -8.522  -0.620  -1.851  1.00  0.00           H  
HETATM  104  H41 UNL     1      -9.137   0.799  -0.806  1.00  0.00           H  
HETATM  105  H42 UNL     1      -9.951   1.782   0.798  1.00  0.00           H  
HETATM  106  H43 UNL     1      -9.663   0.332   2.756  1.00  0.00           H  
HETATM  107  H44 UNL     1     -10.041   1.985   3.275  1.00  0.00           H  
HETATM  108  H45 UNL     1      -8.324   1.201   4.519  1.00  0.00           H  
HETATM  109  H46 UNL     1      -9.630   3.975   1.796  1.00  0.00           H  
HETATM  110  H47 UNL     1      -8.166   3.858   3.310  1.00  0.00           H  
HETATM  111  H48 UNL     1      -7.248   4.084   0.139  1.00  0.00           H  
HETATM  112  H49 UNL     1      -8.824   5.732   0.472  1.00  0.00           H  
HETATM  113  H50 UNL     1      -9.645   2.918  -1.309  1.00  0.00           H  
HETATM  114  H51 UNL     1      -6.893   3.009  -1.975  1.00  0.00           H  
HETATM  115  H52 UNL     1      -5.321   0.843   0.949  1.00  0.00           H  
HETATM  116  H53 UNL     1      -3.371   0.610  -1.162  1.00  0.00           H  
HETATM  117  H54 UNL     1      -3.632   0.431   2.374  1.00  0.00           H  
HETATM  118  H55 UNL     1      -3.254   2.319   0.981  1.00  0.00           H  
HETATM  119  H56 UNL     1       0.136  -2.939   0.624  1.00  0.00           H  
HETATM  120  H57 UNL     1       1.264  -2.074  -0.456  1.00  0.00           H  
HETATM  121  H58 UNL     1       2.064  -2.480   2.040  1.00  0.00           H  
HETATM  122  H59 UNL     1       0.604  -1.616   2.508  1.00  0.00           H  
HETATM  123  H60 UNL     1       3.168   0.329   3.554  1.00  0.00           H  
HETATM  124  H61 UNL     1       1.541   1.004   3.336  1.00  0.00           H  
HETATM  125  H62 UNL     1       1.740  -0.671   3.867  1.00  0.00           H  
HETATM  126  H63 UNL     1       3.992  -1.189   2.287  1.00  0.00           H  
HETATM  127  H64 UNL     1       3.476  -1.189  -0.696  1.00  0.00           H  
HETATM  128  H65 UNL     1       3.390  -2.582   0.511  1.00  0.00           H  
HETATM  129  H66 UNL     1       5.653  -2.198   1.232  1.00  0.00           H  
HETATM  130  H67 UNL     1       5.457  -2.734  -0.449  1.00  0.00           H  
HETATM  131  H68 UNL     1       4.917  -1.490  -2.073  1.00  0.00           H  
HETATM  132  H69 UNL     1       6.602  -1.102  -2.401  1.00  0.00           H  
HETATM  133  H70 UNL     1       5.472   0.243  -2.260  1.00  0.00           H  
HETATM  134  H71 UNL     1       7.962  -0.918  -1.177  1.00  0.00           H  
HETATM  135  H72 UNL     1       8.600  -2.096   0.665  1.00  0.00           H  
HETATM  136  H73 UNL     1       8.288  -1.721   2.854  1.00  0.00           H  
HETATM  137  H74 UNL     1       8.528   0.021   2.768  1.00  0.00           H  
HETATM  138  H75 UNL     1       6.913  -0.664   2.563  1.00  0.00           H  
CONECT    1    2   64   65   66
CONECT    2    3    7   67
CONECT    3    4   68   69
CONECT    4    5   70   71
CONECT    5    6    8   62
CONECT    6    7   72
CONECT    7   73   74
CONECT    8    9
CONECT    9   10   61   75
CONECT   10   11   76   77
CONECT   11   12   59   78
CONECT   12   13   56   79
CONECT   13   14   80   81
CONECT   14   15   82   83
CONECT   15   16   54   84
CONECT   16   17   85   86
CONECT   17   18   52   87
CONECT   18   19
CONECT   19   20   50   88
CONECT   20   21
CONECT   21   22   24   89
CONECT   22   23   90   91
CONECT   23   92
CONECT   24   25   48   93
CONECT   25   26
CONECT   26   27   35   94
CONECT   27   28
CONECT   28   29   31   95
CONECT   29   30   96   97
CONECT   30   98
CONECT   31   32   33   99
CONECT   32  100
CONECT   33   34   35  101
CONECT   34  102
CONECT   35   36  103
CONECT   36   37
CONECT   37   38   46  104
CONECT   38   39
CONECT   39   40   42  105
CONECT   40   41  106  107
CONECT   41  108
CONECT   42   43   44  109
CONECT   43  110
CONECT   44   45   46  111
CONECT   45  112
CONECT   46   47  113
CONECT   47  114
CONECT   48   49   50  115
CONECT   49  116
CONECT   50   51  117
CONECT   51  118
CONECT   52   53  119  120
CONECT   53   54  121  122
CONECT   54   55   56
CONECT   55  123  124  125
CONECT   56   57  126
CONECT   57   58  127  128
CONECT   58   59  129  130
CONECT   59   60   61
CONECT   60  131  132  133
CONECT   61   62  134
CONECT   62   63  135
CONECT   63  136  137  138
END
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SMILES for HMDB0029343 (beta1-Tomatidine)

CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CN1
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INCHI for HMDB0029343 (beta1-Tomatidine)

InChI=1S/C45H75NO17/c1-19-7-12-45(46-15-19)20(2)30-26(63-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)57-40-37(56)35(54)38(29(18-49)60-40)61-42-39(34(53)32(51)28(17-48)59-42)62-41-36(55)33(52)31(50)27(16-47)58-41/h19-42,46-56H,5-18H2,1-4H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
b1-TomatidineGenerator
Β1-tomatidineGenerator
b1-TomatineHMDB
Chemical FormulaC45H75NO17
Average Molecular Weight902.0735
Monoisotopic Molecular Weight901.503499979
IUPAC Name2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidine]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidine]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry Number17406-46-1
SMILES
CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CN1
InChI Identifier
InChI=1S/C45H75NO17/c1-19-7-12-45(46-15-19)20(2)30-26(63-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)57-40-37(56)35(54)38(29(18-49)60-40)61-42-39(34(53)32(51)28(17-48)59-42)62-41-36(55)33(52)31(50)27(16-47)58-41/h19-42,46-56H,5-18H2,1-4H3
InChI KeyDMUPZSDWJVULSC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal glycosides
Direct ParentSteroidal saponins
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
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point240 - 260 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.55 g/LALOGPS
logP0.38ALOGPS
logP-0.3ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)11.87ChemAxon
pKa (Strongest Basic)9.54ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area278.94 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity218.34 m³·mol⁻¹ChemAxon
Polarizability98.36 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]-325.07430932474
DeepCCS[M+Na]+299.24830932474
AllCCS[M+H]+283.132859911
AllCCS[M+H-H2O]+283.532859911
AllCCS[M+NH4]+282.732859911
AllCCS[M+Na]+282.632859911
AllCCS[M-H]-260.932859911
AllCCS[M+Na-2H]-267.032859911
AllCCS[M+HCOO]-273.632859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta1-Tomatidine 10V, Positive-QTOFsplash10-0331-0207890752-6bf3e02bdb1f3cd66c7c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta1-Tomatidine 20V, Positive-QTOFsplash10-014i-0215960300-e07f655f34e9526fd2e22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta1-Tomatidine 40V, Positive-QTOFsplash10-02t9-1608940110-3d482991a1b643892b1a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta1-Tomatidine 10V, Negative-QTOFsplash10-0imi-2613951745-f7ba5ec6ec6b30705e772016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta1-Tomatidine 20V, Negative-QTOFsplash10-03fr-2903840330-2f3fca562ebe6af8eed42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta1-Tomatidine 40V, Negative-QTOFsplash10-03fr-4902820000-361b1f5d9d1f3810b1cb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta1-Tomatidine 10V, Positive-QTOFsplash10-0udi-0004010049-e4b7644f529fe503da842021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta1-Tomatidine 20V, Positive-QTOFsplash10-0f6w-0409210112-5ef4fab98f90276b65e52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta1-Tomatidine 40V, Positive-QTOFsplash10-054k-7930800120-91bfaafb913c328665d82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta1-Tomatidine 10V, Negative-QTOFsplash10-0udi-0000000119-82af0faca7e72eb228222021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta1-Tomatidine 20V, Negative-QTOFsplash10-114i-7202330496-0e751c2a8b148caa2be62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta1-Tomatidine 40V, Negative-QTOFsplash10-054o-9311210200-70ea457e61802402a1fc2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000404
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound76517846
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.