Hmdb loader

Showing metabocard for Torvoside F (HMDB0041531)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:13:17 UTC
Update Date2022-03-07 02:57:03 UTC
HMDB IDHMDB0041531
Secondary Accession Numbers
  • HMDB41531
Metabolite Identification
Common NameTorvoside F
DescriptionTorvoside F 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. Torvoside F is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563863674
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041531 (Torvoside F)


  Mrv0541 02241211332D          

 63 70  0  0  0  0            999 V2000
   -2.5629   -0.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5629    0.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2779    1.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2779    2.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5629    2.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8493    2.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7627    2.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8493    1.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0642    0.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5788    1.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0642    2.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5788    2.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8346    3.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4218    0.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7067    1.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9930    0.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9930    1.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6662    2.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821    1.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613    1.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0258    2.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049    2.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768    3.4967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5177    1.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3372    0.9241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049    1.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1354   -0.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4218   -0.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7067   -0.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9930   -0.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2779   -0.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2779   -1.2774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619    3.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6728    0.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1888   -0.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5242   -1.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3437   -1.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8291   -0.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4936    0.0839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6500   -0.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1354   -0.0880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6807   -2.0901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0388   -1.9182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3678   -0.4111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5629   -1.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8493   -1.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1343   -1.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1343   -2.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8493   -2.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5629   -2.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8493   -3.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4206   -2.9274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4206   -1.2774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8493   -0.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2943   -1.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093   -1.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7229   -1.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7229   -2.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093   -2.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2943   -2.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380   -2.9274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380   -1.2774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093   -0.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 33  1  0  0  0  0
 24 25  1  0  0  0  0
 25 34  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 45  1  0  0  0  0
 34 35  1  0  0  0  0
 34 39  1  0  0  0  0
 35 36  1  0  0  0  0
 35 44  1  0  0  0  0
 36 37  1  0  0  0  0
 36 43  1  0  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 45 46  1  0  0  0  0
 45 50  1  0  0  0  0
 46 47  1  0  0  0  0
 46 54  1  0  0  0  0
 47 48  1  0  0  0  0
 47 53  1  0  0  0  0
 48 49  1  0  0  0  0
 48 52  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 60  1  0  0  0  0
 56 57  1  0  0  0  0
 56 63  1  0  0  0  0
 57 58  1  0  0  0  0
 57 62  1  0  0  0  0
 58 59  1  0  0  0  0
 58 61  1  0  0  0  0
 59 60  1  0  0  0  0
M  END
Download

3D MOL for HMDB0041531 (Torvoside F)

HMDB0041531
     RDKit          3D
Torvoside F
137144  0  0  0  0  0  0  0  0999 V2000
    5.0014    1.8392    2.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3047    2.0951    1.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9581    0.9686    0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2061    0.2822   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9669   -0.9449   -0.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2348   -1.5869   -1.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8947   -2.8636   -2.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2171   -2.0040   -0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8146   -1.1008    0.3910 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6391   -0.1866   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2967    1.0850   -0.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1726    1.9535    0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4852    3.2175    1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8280    3.8842    0.0506 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9898    1.4201    1.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2830    1.5234    2.9151 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4906    0.0311    1.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9442   -0.8192    2.4442 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1017   -0.4210    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8447    0.3054   -0.8461 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1649    0.1646    1.1080 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9003    0.6081    0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7874   -0.3752    1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2312    0.1846    0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2967   -0.7521   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0531   -1.2051    0.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3098   -1.9188    0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3137   -1.0768    0.1508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4866   -1.0920    0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4360   -1.6087   -0.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6197   -1.8836    0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3544   -2.7921    1.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3084   -0.6548    1.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5507   -0.4550    0.5320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4184    0.5393    0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8910    1.6566    1.5395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2559    2.6631    0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4431    3.7764    0.8601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5397    4.6649   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8734    4.5913   -0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8835    3.7484   -1.9964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9918    4.2919    0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2141    4.1126   -0.6267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7070    3.0375    0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9717    3.2854    2.1761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9909    0.2415    1.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9961    0.3055    2.6942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1153   -2.9408   -0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0485   -4.3077    0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6359   -4.5710    0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2116   -4.5807    1.6771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7201   -4.8380   -0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959   -4.1830   -1.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9540   -2.8024   -1.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993   -2.2466   -2.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7993   -2.0049   -0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2017   -1.6562   -1.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2822   -0.1830   -2.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5879    0.6767   -1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0508    2.0403   -1.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9322    0.5157   -0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0666    1.3653   -0.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919    2.8417   -0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4465    1.1809    2.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1634    2.7978    2.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0066    1.4168    2.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8694    0.0333    0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7443    1.0052   -0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3716   -0.7511   -1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4192   -1.7327   -0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6611   -0.9015   -2.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2951   -3.5470   -1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4371   -2.6016   -3.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8442   -3.3990   -2.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9682   -2.7329   -0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6562   -2.7147    0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5614   -0.4126   -1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8755    2.3287   -0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3042    3.8673    1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8299    2.9787    1.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4052    3.9793   -0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8666    2.0909    1.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8201    0.9864    3.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5875   -0.0215    1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6187   -1.4110    2.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3742   -1.4968   -0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4829    0.2167   -1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6735    1.6267    1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4778   -0.2768    2.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1478   -1.3705    0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7032    1.0503    0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0124   -0.2010   -0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3509   -1.8586    1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145   -0.3202    1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6981   -2.4452    1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4601   -1.8318    1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2995   -2.4554   -0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5682   -3.5398    1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3238   -3.3386    2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1890   -2.1749    2.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5088   -0.6710    2.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5505   -0.8603   -0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4639    0.7442   -0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0540    2.2915   -0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3256    5.7111    0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7582    4.3903   -0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0674    5.6223   -1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7860    3.3533   -2.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1846    5.1635    0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9177    4.0149    0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3356    2.1814    0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1738    3.5103    2.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3767    1.0953    0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5356    1.1341    2.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0885   -3.0263   -1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4466   -5.0985   -0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6782   -4.3612    1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7975   -5.9395   -0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3030   -4.5176   -0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6477   -4.0375   -2.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2140   -4.8340   -2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5278   -2.6493   -2.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9415   -2.6516   -3.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638   -1.1608   -2.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3017   -2.6053   -0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0984   -2.1411   -2.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1805   -2.0518   -1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1820   -0.0644   -2.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740    0.1843   -2.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6223    2.6092   -2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9539    1.8575   -1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2352    2.6241   -0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545   -0.5581   -0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    1.1073   -1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0718    3.2159   -0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8298    3.2921   -0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164    3.2410   -1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  3 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 35 46  1  0
 46 47  1  0
 27 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 59 61  1  0
 61 62  1  0
 62 63  1  0
 62  3  1  0
 19 10  1  0
 61 22  1  0
 59 24  1  0
 56 25  1  0
 46 29  1  0
 54 48  1  0
 44 37  1  0
  1 64  1  0
  1 65  1  0
  1 66  1  0
  4 67  1  0
  4 68  1  0
  5 69  1  0
  5 70  1  0
  6 71  1  0
  7 72  1  0
  7 73  1  0
  7 74  1  0
  8 75  1  0
  8 76  1  0
 10 77  1  0
 12 78  1  0
 13 79  1  0
 13 80  1  0
 14 81  1  0
 15 82  1  0
 16 83  1  0
 17 84  1  0
 18 85  1  0
 19 86  1  0
 20 87  1  0
 22 88  1  0
 23 89  1  0
 23 90  1  0
 24 91  1  0
 25 92  1  0
 26 93  1  0
 26 94  1  0
 27 95  1  0
 29 96  1  0
 31 97  1  0
 32 98  1  0
 32 99  1  0
 32100  1  0
 33101  1  0
 34102  1  0
 35103  1  0
 37104  1  0
 39105  1  0
 39106  1  0
 40107  1  0
 41108  1  0
 42109  1  0
 43110  1  0
 44111  1  0
 45112  1  0
 46113  1  0
 47114  1  0
 48115  1  0
 49116  1  0
 49117  1  0
 52118  1  0
 52119  1  0
 53120  1  0
 53121  1  0
 55122  1  0
 55123  1  0
 55124  1  0
 56125  1  0
 57126  1  0
 57127  1  0
 58128  1  0
 58129  1  0
 60130  1  0
 60131  1  0
 60132  1  0
 61133  1  0
 62134  1  0
 63135  1  0
 63136  1  0
 63137  1  0
M  END
Download

3D SDF for HMDB0041531 (Torvoside F)


  Mrv0541 02241211332D          

 63 70  0  0  0  0            999 V2000
   -2.5629   -0.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5629    0.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2779    1.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2779    2.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5629    2.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8493    2.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7627    2.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8493    1.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0642    0.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5788    1.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0642    2.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5788    2.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8346    3.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4218    0.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7067    1.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9930    0.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9930    1.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6662    2.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821    1.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613    1.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0258    2.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049    2.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768    3.4967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5177    1.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3372    0.9241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049    1.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1354   -0.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4218   -0.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7067   -0.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9930   -0.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2779   -0.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2779   -1.2774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619    3.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6728    0.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1888   -0.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5242   -1.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3437   -1.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8291   -0.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4936    0.0839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6500   -0.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1354   -0.0880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6807   -2.0901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0388   -1.9182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3678   -0.4111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5629   -1.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8493   -1.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1343   -1.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1343   -2.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8493   -2.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5629   -2.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8493   -3.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4206   -2.9274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4206   -1.2774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8493   -0.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2943   -1.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093   -1.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7229   -1.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7229   -2.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093   -2.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2943   -2.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380   -2.9274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380   -1.2774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093   -0.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 33  1  0  0  0  0
 24 25  1  0  0  0  0
 25 34  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 45  1  0  0  0  0
 34 35  1  0  0  0  0
 34 39  1  0  0  0  0
 35 36  1  0  0  0  0
 35 44  1  0  0  0  0
 36 37  1  0  0  0  0
 36 43  1  0  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 45 46  1  0  0  0  0
 45 50  1  0  0  0  0
 46 47  1  0  0  0  0
 46 54  1  0  0  0  0
 47 48  1  0  0  0  0
 47 53  1  0  0  0  0
 48 49  1  0  0  0  0
 48 52  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 60  1  0  0  0  0
 56 57  1  0  0  0  0
 56 63  1  0  0  0  0
 57 58  1  0  0  0  0
 57 62  1  0  0  0  0
 58 59  1  0  0  0  0
 58 61  1  0  0  0  0
 59 60  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041531

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CC(OC5OC(C)C(O)C(OC6OCC(O)C(O)C6O)C5O)C5CC(=O)CCC5(C)C4CCC3(C)C2C1C

> <INCHI_IDENTIFIER>
InChI=1S/C45H74O18/c1-19(17-57-40-37(54)35(52)34(51)30(16-46)61-40)7-12-45(56-6)20(2)31-29(63-45)15-25-23-14-28(26-13-22(47)8-10-43(26,4)24(23)9-11-44(25,31)5)60-42-38(55)39(32(49)21(3)59-42)62-41-36(53)33(50)27(48)18-58-41/h19-21,23-42,46,48-55H,7-18H2,1-6H3

> <INCHI_KEY>
MQHCVIYZFLPTOJ-UHFFFAOYSA-N

> <FORMULA>
C45H74O18

> <MOLECULAR_WEIGHT>
903.0583

> <EXACT_MASS>
902.487515564

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
95.87139975832305

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
19-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-one

> <ALOGPS_LOGP>
-0.09

> <JCHEM_LOGP>
0.07778184300000396

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.212130431662226

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.77125377945412

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580662125439

> <JCHEM_POLAR_SURFACE_AREA>
272.97999999999996

> <JCHEM_REFRACTIVITY>
217.97530000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
19-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0041531 (Torvoside F)

HMDB0041531
     RDKit          3D
Torvoside F
137144  0  0  0  0  0  0  0  0999 V2000
    5.0014    1.8392    2.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3047    2.0951    1.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9581    0.9686    0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2061    0.2822   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9669   -0.9449   -0.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2348   -1.5869   -1.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8947   -2.8636   -2.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2171   -2.0040   -0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8146   -1.1008    0.3910 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6391   -0.1866   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2967    1.0850   -0.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1726    1.9535    0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4852    3.2175    1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8280    3.8842    0.0506 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9898    1.4201    1.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2830    1.5234    2.9151 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4906    0.0311    1.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9442   -0.8192    2.4442 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1017   -0.4210    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8447    0.3054   -0.8461 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1649    0.1646    1.1080 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9003    0.6081    0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7874   -0.3752    1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2312    0.1846    0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2967   -0.7521   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0531   -1.2051    0.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3098   -1.9188    0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3137   -1.0768    0.1508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4866   -1.0920    0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4360   -1.6087   -0.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6197   -1.8836    0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3544   -2.7921    1.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3084   -0.6548    1.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5507   -0.4550    0.5320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4184    0.5393    0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8910    1.6566    1.5395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2559    2.6631    0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4431    3.7764    0.8601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5397    4.6649   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8734    4.5913   -0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8835    3.7484   -1.9964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9918    4.2919    0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2141    4.1126   -0.6267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7070    3.0375    0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9717    3.2854    2.1761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9909    0.2415    1.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9961    0.3055    2.6942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1153   -2.9408   -0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0485   -4.3077    0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6359   -4.5710    0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2116   -4.5807    1.6771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7201   -4.8380   -0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959   -4.1830   -1.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9540   -2.8024   -1.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993   -2.2466   -2.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7993   -2.0049   -0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2017   -1.6562   -1.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2822   -0.1830   -2.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5879    0.6767   -1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0508    2.0403   -1.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9322    0.5157   -0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0666    1.3653   -0.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919    2.8417   -0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4465    1.1809    2.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1634    2.7978    2.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0066    1.4168    2.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8694    0.0333    0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7443    1.0052   -0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3716   -0.7511   -1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4192   -1.7327   -0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6611   -0.9015   -2.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2951   -3.5470   -1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4371   -2.6016   -3.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8442   -3.3990   -2.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9682   -2.7329   -0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6562   -2.7147    0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5614   -0.4126   -1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8755    2.3287   -0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3042    3.8673    1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8299    2.9787    1.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4052    3.9793   -0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8666    2.0909    1.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8201    0.9864    3.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5875   -0.0215    1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6187   -1.4110    2.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3742   -1.4968   -0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4829    0.2167   -1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6735    1.6267    1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4778   -0.2768    2.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1478   -1.3705    0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7032    1.0503    0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0124   -0.2010   -0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3509   -1.8586    1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145   -0.3202    1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6981   -2.4452    1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4601   -1.8318    1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2995   -2.4554   -0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5682   -3.5398    1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3238   -3.3386    2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1890   -2.1749    2.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5088   -0.6710    2.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5505   -0.8603   -0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4639    0.7442   -0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0540    2.2915   -0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3256    5.7111    0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7582    4.3903   -0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0674    5.6223   -1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7860    3.3533   -2.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1846    5.1635    0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9177    4.0149    0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3356    2.1814    0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1738    3.5103    2.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3767    1.0953    0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5356    1.1341    2.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0885   -3.0263   -1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4466   -5.0985   -0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6782   -4.3612    1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7975   -5.9395   -0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3030   -4.5176   -0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6477   -4.0375   -2.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2140   -4.8340   -2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5278   -2.6493   -2.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9415   -2.6516   -3.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638   -1.1608   -2.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3017   -2.6053   -0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0984   -2.1411   -2.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1805   -2.0518   -1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1820   -0.0644   -2.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740    0.1843   -2.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6223    2.6092   -2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9539    1.8575   -1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2352    2.6241   -0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545   -0.5581   -0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    1.1073   -1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0718    3.2159   -0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8298    3.2921   -0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164    3.2410   -1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  3 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 35 46  1  0
 46 47  1  0
 27 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 59 61  1  0
 61 62  1  0
 62 63  1  0
 62  3  1  0
 19 10  1  0
 61 22  1  0
 59 24  1  0
 56 25  1  0
 46 29  1  0
 54 48  1  0
 44 37  1  0
  1 64  1  0
  1 65  1  0
  1 66  1  0
  4 67  1  0
  4 68  1  0
  5 69  1  0
  5 70  1  0
  6 71  1  0
  7 72  1  0
  7 73  1  0
  7 74  1  0
  8 75  1  0
  8 76  1  0
 10 77  1  0
 12 78  1  0
 13 79  1  0
 13 80  1  0
 14 81  1  0
 15 82  1  0
 16 83  1  0
 17 84  1  0
 18 85  1  0
 19 86  1  0
 20 87  1  0
 22 88  1  0
 23 89  1  0
 23 90  1  0
 24 91  1  0
 25 92  1  0
 26 93  1  0
 26 94  1  0
 27 95  1  0
 29 96  1  0
 31 97  1  0
 32 98  1  0
 32 99  1  0
 32100  1  0
 33101  1  0
 34102  1  0
 35103  1  0
 37104  1  0
 39105  1  0
 39106  1  0
 40107  1  0
 41108  1  0
 42109  1  0
 43110  1  0
 44111  1  0
 45112  1  0
 46113  1  0
 47114  1  0
 48115  1  0
 49116  1  0
 49117  1  0
 52118  1  0
 52119  1  0
 53120  1  0
 53121  1  0
 55122  1  0
 55123  1  0
 55124  1  0
 56125  1  0
 57126  1  0
 57127  1  0
 58128  1  0
 58129  1  0
 60130  1  0
 60131  1  0
 60132  1  0
 61133  1  0
 62134  1  0
 63135  1  0
 63136  1  0
 63137  1  0
M  END
Download

PDB for HMDB0041531 (Torvoside 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      -4.784  -0.074   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.784   1.466   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.119   2.236   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.119   3.776   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.784   4.546   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.452   3.776   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.290   5.308   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.452   2.236   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.987   1.761   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.080   3.006   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.987   4.253   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.080   5.498   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.558   6.964   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.121   1.466   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.786   2.236   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.454   1.466   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.454   3.006   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.977   4.538   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.073   3.293   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.541   3.455   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.915   4.861   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.382   5.023   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.703   6.527   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.700   1.886   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.229   1.725   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.382   3.483   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0     -11.453  -0.844   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -10.121  -0.074   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.786  -0.844   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.454  -0.074   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.119  -0.844   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -6.119  -2.384   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.169   7.004   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.856   0.318   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.952  -0.926   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.579  -2.336   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.108  -2.495   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.014  -1.250   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.388   0.157   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      10.547  -1.412   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      11.453  -0.164   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       8.737  -3.902   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       5.672  -3.581   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       4.420  -0.767   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -4.784  -3.154   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.452  -2.384   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.117  -3.154   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.117  -4.694   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.452  -5.464   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -4.784  -4.694   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -3.452  -7.004   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -0.785  -5.464   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -0.785  -2.384   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -3.452  -0.844   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       0.549  -3.154   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       1.884  -2.384   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       3.216  -3.154   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       3.216  -4.694   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       1.884  -5.464   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       0.549  -4.694   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       4.551  -5.464   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       4.551  -2.384   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       1.884  -0.844   0.000  0.00  0.00           O+0
CONECT    1    2   31                                                       
CONECT    2    1    3    8                                                  
CONECT    3    2    4   16                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   11                                             
CONECT    7    6                                                            
CONECT    8    2    6    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   26                                                  
CONECT   11    6   10   12                                                  
CONECT   12   11   13   22                                                  
CONECT   13   12                                                            
CONECT   14   15   28                                                       
CONECT   15   14   16                                                       
CONECT   16    3   15   17   30                                             
CONECT   17   16                                                            
CONECT   18   19                                                            
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   12   21   23   26                                             
CONECT   23   22   33                                                       
CONECT   24   19   25                                                       
CONECT   25   24   34                                                       
CONECT   26   10   22                                                       
CONECT   27   28                                                            
CONECT   28   14   27   29                                                  
CONECT   29   28   30                                                       
CONECT   30   16   29   31                                                  
CONECT   31    1   30   32                                                  
CONECT   32   31   45                                                       
CONECT   33   23                                                            
CONECT   34   25   35   39                                                  
CONECT   35   34   36   44                                                  
CONECT   36   35   37   43                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39   40                                                  
CONECT   39   34   38                                                       
CONECT   40   38   41                                                       
CONECT   41   40                                                            
CONECT   42   37                                                            
CONECT   43   36                                                            
CONECT   44   35                                                            
CONECT   45   32   46   50                                                  
CONECT   46   45   47   54                                                  
CONECT   47   46   48   53                                                  
CONECT   48   47   49   52                                                  
CONECT   49   48   50   51                                                  
CONECT   50   45   49                                                       
CONECT   51   49                                                            
CONECT   52   48                                                            
CONECT   53   47   55                                                       
CONECT   54   46                                                            
CONECT   55   53   56   60                                                  
CONECT   56   55   57   63                                                  
CONECT   57   56   58   62                                                  
CONECT   58   57   59   61                                                  
CONECT   59   58   60                                                       
CONECT   60   55   59                                                       
CONECT   61   58                                                            
CONECT   62   57                                                            
CONECT   63   56                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  140    0
END
Download

3D PDB for HMDB0041531 (Torvoside F)

COMPND    HMDB0041531
HETATM    1  C1  UNL     1       5.001   1.839   2.163  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.305   2.095   1.014  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.958   0.969   0.293  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.206   0.282  -0.192  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.967  -0.945  -0.972  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.235  -1.587  -1.434  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.895  -2.864  -2.245  1.00  0.00           C  
HETATM    8  C7  UNL     1       7.217  -2.004  -0.418  1.00  0.00           C  
HETATM    9  O2  UNL     1       7.815  -1.101   0.391  1.00  0.00           O  
HETATM   10  C8  UNL     1       8.639  -0.187  -0.235  1.00  0.00           C  
HETATM   11  O3  UNL     1       8.297   1.085  -0.004  1.00  0.00           O  
HETATM   12  C9  UNL     1       9.173   1.954   0.549  1.00  0.00           C  
HETATM   13  C10 UNL     1       8.485   3.218   1.085  1.00  0.00           C  
HETATM   14  O4  UNL     1       7.828   3.884   0.051  1.00  0.00           O  
HETATM   15  C11 UNL     1       9.990   1.420   1.695  1.00  0.00           C  
HETATM   16  O5  UNL     1       9.283   1.523   2.915  1.00  0.00           O  
HETATM   17  C12 UNL     1      10.491   0.031   1.456  1.00  0.00           C  
HETATM   18  O6  UNL     1       9.944  -0.819   2.444  1.00  0.00           O  
HETATM   19  C13 UNL     1      10.102  -0.421   0.081  1.00  0.00           C  
HETATM   20  O7  UNL     1      10.845   0.305  -0.846  1.00  0.00           O  
HETATM   21  O8  UNL     1       3.165   0.165   1.108  1.00  0.00           O  
HETATM   22  C14 UNL     1       1.900   0.608   0.881  1.00  0.00           C  
HETATM   23  C15 UNL     1       0.787  -0.375   1.113  1.00  0.00           C  
HETATM   24  C16 UNL     1      -0.231   0.185   0.140  1.00  0.00           C  
HETATM   25  C17 UNL     1      -1.297  -0.752  -0.262  1.00  0.00           C  
HETATM   26  C18 UNL     1      -2.053  -1.205   0.984  1.00  0.00           C  
HETATM   27  C19 UNL     1      -3.310  -1.919   0.576  1.00  0.00           C  
HETATM   28  O9  UNL     1      -4.314  -1.077   0.151  1.00  0.00           O  
HETATM   29  C20 UNL     1      -5.487  -1.092   0.854  1.00  0.00           C  
HETATM   30  O10 UNL     1      -6.436  -1.609  -0.031  1.00  0.00           O  
HETATM   31  C21 UNL     1      -7.620  -1.884   0.643  1.00  0.00           C  
HETATM   32  C22 UNL     1      -7.354  -2.792   1.828  1.00  0.00           C  
HETATM   33  C23 UNL     1      -8.308  -0.655   1.144  1.00  0.00           C  
HETATM   34  O11 UNL     1      -9.551  -0.455   0.532  1.00  0.00           O  
HETATM   35  C24 UNL     1      -7.418   0.539   0.870  1.00  0.00           C  
HETATM   36  O12 UNL     1      -7.891   1.657   1.540  1.00  0.00           O  
HETATM   37  C25 UNL     1      -8.256   2.663   0.649  1.00  0.00           C  
HETATM   38  O13 UNL     1      -7.443   3.776   0.860  1.00  0.00           O  
HETATM   39  C26 UNL     1      -7.540   4.665  -0.210  1.00  0.00           C  
HETATM   40  C27 UNL     1      -8.873   4.591  -0.888  1.00  0.00           C  
HETATM   41  O14 UNL     1      -8.883   3.748  -1.996  1.00  0.00           O  
HETATM   42  C28 UNL     1      -9.992   4.292   0.052  1.00  0.00           C  
HETATM   43  O15 UNL     1     -11.214   4.113  -0.627  1.00  0.00           O  
HETATM   44  C29 UNL     1      -9.707   3.037   0.830  1.00  0.00           C  
HETATM   45  O16 UNL     1      -9.972   3.285   2.176  1.00  0.00           O  
HETATM   46  C30 UNL     1      -5.991   0.242   1.282  1.00  0.00           C  
HETATM   47  O17 UNL     1      -5.996   0.306   2.694  1.00  0.00           O  
HETATM   48  C31 UNL     1      -3.115  -2.941  -0.493  1.00  0.00           C  
HETATM   49  C32 UNL     1      -3.048  -4.308   0.174  1.00  0.00           C  
HETATM   50  C33 UNL     1      -1.636  -4.571   0.541  1.00  0.00           C  
HETATM   51  O18 UNL     1      -1.212  -4.581   1.677  1.00  0.00           O  
HETATM   52  C34 UNL     1      -0.720  -4.838  -0.632  1.00  0.00           C  
HETATM   53  C35 UNL     1      -1.396  -4.183  -1.808  1.00  0.00           C  
HETATM   54  C36 UNL     1      -1.954  -2.802  -1.401  1.00  0.00           C  
HETATM   55  C37 UNL     1      -2.499  -2.247  -2.730  1.00  0.00           C  
HETATM   56  C38 UNL     1      -0.799  -2.005  -0.912  1.00  0.00           C  
HETATM   57  C39 UNL     1       0.202  -1.656  -1.978  1.00  0.00           C  
HETATM   58  C40 UNL     1       0.282  -0.183  -2.283  1.00  0.00           C  
HETATM   59  C41 UNL     1       0.588   0.677  -1.069  1.00  0.00           C  
HETATM   60  C42 UNL     1       0.051   2.040  -1.395  1.00  0.00           C  
HETATM   61  C43 UNL     1       1.932   0.516  -0.667  1.00  0.00           C  
HETATM   62  C44 UNL     1       3.067   1.365  -0.908  1.00  0.00           C  
HETATM   63  C45 UNL     1       2.892   2.842  -0.849  1.00  0.00           C  
HETATM   64  H1  UNL     1       4.446   1.181   2.878  1.00  0.00           H  
HETATM   65  H2  UNL     1       5.163   2.798   2.732  1.00  0.00           H  
HETATM   66  H3  UNL     1       6.007   1.417   2.042  1.00  0.00           H  
HETATM   67  H4  UNL     1       5.869   0.033   0.651  1.00  0.00           H  
HETATM   68  H5  UNL     1       5.744   1.005  -0.846  1.00  0.00           H  
HETATM   69  H6  UNL     1       4.372  -0.751  -1.911  1.00  0.00           H  
HETATM   70  H7  UNL     1       4.419  -1.733  -0.380  1.00  0.00           H  
HETATM   71  H8  UNL     1       6.661  -0.901  -2.213  1.00  0.00           H  
HETATM   72  H9  UNL     1       5.295  -3.547  -1.630  1.00  0.00           H  
HETATM   73  H10 UNL     1       5.437  -2.602  -3.213  1.00  0.00           H  
HETATM   74  H11 UNL     1       6.844  -3.399  -2.477  1.00  0.00           H  
HETATM   75  H12 UNL     1       7.968  -2.733  -0.880  1.00  0.00           H  
HETATM   76  H13 UNL     1       6.656  -2.715   0.281  1.00  0.00           H  
HETATM   77  H14 UNL     1       8.561  -0.413  -1.340  1.00  0.00           H  
HETATM   78  H15 UNL     1       9.876   2.329  -0.222  1.00  0.00           H  
HETATM   79  H16 UNL     1       9.304   3.867   1.461  1.00  0.00           H  
HETATM   80  H17 UNL     1       7.830   2.979   1.924  1.00  0.00           H  
HETATM   81  H18 UNL     1       8.405   3.979  -0.724  1.00  0.00           H  
HETATM   82  H19 UNL     1      10.867   2.091   1.808  1.00  0.00           H  
HETATM   83  H20 UNL     1       9.820   0.986   3.563  1.00  0.00           H  
HETATM   84  H21 UNL     1      11.588  -0.021   1.613  1.00  0.00           H  
HETATM   85  H22 UNL     1      10.619  -1.411   2.844  1.00  0.00           H  
HETATM   86  H23 UNL     1      10.374  -1.497  -0.081  1.00  0.00           H  
HETATM   87  H24 UNL     1      10.483   0.217  -1.770  1.00  0.00           H  
HETATM   88  H25 UNL     1       1.674   1.627   1.197  1.00  0.00           H  
HETATM   89  H26 UNL     1       0.478  -0.277   2.166  1.00  0.00           H  
HETATM   90  H27 UNL     1       1.148  -1.370   0.846  1.00  0.00           H  
HETATM   91  H28 UNL     1      -0.703   1.050   0.668  1.00  0.00           H  
HETATM   92  H29 UNL     1      -2.012  -0.201  -0.904  1.00  0.00           H  
HETATM   93  H30 UNL     1      -1.351  -1.859   1.537  1.00  0.00           H  
HETATM   94  H31 UNL     1      -2.215  -0.320   1.594  1.00  0.00           H  
HETATM   95  H32 UNL     1      -3.698  -2.445   1.470  1.00  0.00           H  
HETATM   96  H33 UNL     1      -5.460  -1.832   1.704  1.00  0.00           H  
HETATM   97  H34 UNL     1      -8.300  -2.455  -0.042  1.00  0.00           H  
HETATM   98  H35 UNL     1      -6.568  -3.540   1.641  1.00  0.00           H  
HETATM   99  H36 UNL     1      -8.324  -3.339   2.021  1.00  0.00           H  
HETATM  100  H37 UNL     1      -7.189  -2.175   2.735  1.00  0.00           H  
HETATM  101  H38 UNL     1      -8.509  -0.671   2.243  1.00  0.00           H  
HETATM  102  H39 UNL     1      -9.550  -0.860  -0.392  1.00  0.00           H  
HETATM  103  H40 UNL     1      -7.464   0.744  -0.215  1.00  0.00           H  
HETATM  104  H41 UNL     1      -8.054   2.291  -0.375  1.00  0.00           H  
HETATM  105  H42 UNL     1      -7.326   5.711   0.106  1.00  0.00           H  
HETATM  106  H43 UNL     1      -6.758   4.390  -0.949  1.00  0.00           H  
HETATM  107  H44 UNL     1      -9.067   5.622  -1.305  1.00  0.00           H  
HETATM  108  H45 UNL     1      -9.786   3.353  -2.043  1.00  0.00           H  
HETATM  109  H46 UNL     1     -10.185   5.163   0.737  1.00  0.00           H  
HETATM  110  H47 UNL     1     -11.918   4.015   0.048  1.00  0.00           H  
HETATM  111  H48 UNL     1     -10.336   2.181   0.490  1.00  0.00           H  
HETATM  112  H49 UNL     1      -9.174   3.510   2.700  1.00  0.00           H  
HETATM  113  H50 UNL     1      -5.377   1.095   0.946  1.00  0.00           H  
HETATM  114  H51 UNL     1      -6.536   1.134   2.903  1.00  0.00           H  
HETATM  115  H52 UNL     1      -4.089  -3.026  -1.100  1.00  0.00           H  
HETATM  116  H53 UNL     1      -3.447  -5.099  -0.510  1.00  0.00           H  
HETATM  117  H54 UNL     1      -3.678  -4.361   1.087  1.00  0.00           H  
HETATM  118  H55 UNL     1      -0.798  -5.939  -0.799  1.00  0.00           H  
HETATM  119  H56 UNL     1       0.303  -4.518  -0.450  1.00  0.00           H  
HETATM  120  H57 UNL     1      -0.648  -4.038  -2.603  1.00  0.00           H  
HETATM  121  H58 UNL     1      -2.214  -4.834  -2.164  1.00  0.00           H  
HETATM  122  H59 UNL     1      -3.528  -2.649  -2.834  1.00  0.00           H  
HETATM  123  H60 UNL     1      -1.942  -2.652  -3.598  1.00  0.00           H  
HETATM  124  H61 UNL     1      -2.564  -1.161  -2.699  1.00  0.00           H  
HETATM  125  H62 UNL     1      -0.302  -2.605  -0.100  1.00  0.00           H  
HETATM  126  H63 UNL     1      -0.098  -2.141  -2.915  1.00  0.00           H  
HETATM  127  H64 UNL     1       1.181  -2.052  -1.700  1.00  0.00           H  
HETATM  128  H65 UNL     1       1.182  -0.064  -2.956  1.00  0.00           H  
HETATM  129  H66 UNL     1      -0.574   0.184  -2.862  1.00  0.00           H  
HETATM  130  H67 UNL     1       0.622   2.609  -2.123  1.00  0.00           H  
HETATM  131  H68 UNL     1      -0.954   1.858  -1.889  1.00  0.00           H  
HETATM  132  H69 UNL     1      -0.235   2.624  -0.473  1.00  0.00           H  
HETATM  133  H70 UNL     1       2.254  -0.558  -0.830  1.00  0.00           H  
HETATM  134  H71 UNL     1       3.635   1.107  -1.814  1.00  0.00           H  
HETATM  135  H72 UNL     1       2.072   3.216  -0.246  1.00  0.00           H  
HETATM  136  H73 UNL     1       3.830   3.292  -0.403  1.00  0.00           H  
HETATM  137  H74 UNL     1       2.916   3.241  -1.905  1.00  0.00           H  
CONECT    1    2   64   65   66
CONECT    2    3
CONECT    3    4   21   62
CONECT    4    5   67   68
CONECT    5    6   69   70
CONECT    6    7    8   71
CONECT    7   72   73   74
CONECT    8    9   75   76
CONECT    9   10
CONECT   10   11   19   77
CONECT   11   12
CONECT   12   13   15   78
CONECT   13   14   79   80
CONECT   14   81
CONECT   15   16   17   82
CONECT   16   83
CONECT   17   18   19   84
CONECT   18   85
CONECT   19   20   86
CONECT   20   87
CONECT   21   22
CONECT   22   23   61   88
CONECT   23   24   89   90
CONECT   24   25   59   91
CONECT   25   26   56   92
CONECT   26   27   93   94
CONECT   27   28   48   95
CONECT   28   29
CONECT   29   30   46   96
CONECT   30   31
CONECT   31   32   33   97
CONECT   32   98   99  100
CONECT   33   34   35  101
CONECT   34  102
CONECT   35   36   46  103
CONECT   36   37
CONECT   37   38   44  104
CONECT   38   39
CONECT   39   40  105  106
CONECT   40   41   42  107
CONECT   41  108
CONECT   42   43   44  109
CONECT   43  110
CONECT   44   45  111
CONECT   45  112
CONECT   46   47  113
CONECT   47  114
CONECT   48   49   54  115
CONECT   49   50  116  117
CONECT   50   51   51   52
CONECT   52   53  118  119
CONECT   53   54  120  121
CONECT   54   55   56
CONECT   55  122  123  124
CONECT   56   57  125
CONECT   57   58  126  127
CONECT   58   59  128  129
CONECT   59   60   61
CONECT   60  130  131  132
CONECT   61   62  133
CONECT   62   63  134
CONECT   63  135  136  137
END
Download

SMILES for HMDB0041531 (Torvoside F)

COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CC(OC5OC(C)C(O)C(OC6OCC(O)C(O)C6O)C5O)C5CC(=O)CCC5(C)C4CCC3(C)C2C1C
Download

INCHI for HMDB0041531 (Torvoside F)

InChI=1S/C45H74O18/c1-19(17-57-40-37(54)35(52)34(51)30(16-46)61-40)7-12-45(56-6)20(2)31-29(63-45)15-25-23-14-28(26-13-22(47)8-10-43(26,4)24(23)9-11-44(25,31)5)60-42-38(55)39(32(49)21(3)59-42)62-41-36(53)33(50)27(48)18-58-41/h19-21,23-42,46,48-55H,7-18H2,1-6H3
Download
View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC45H74O18
Average Molecular Weight903.0583
Monoisotopic Molecular Weight902.487515564
IUPAC Name19-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-one
Traditional Name19-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-one
CAS Registry NumberNot Available
SMILES
COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CC(OC5OC(C)C(O)C(OC6OCC(O)C(O)C6O)C5O)C5CC(=O)CCC5(C)C4CCC3(C)C2C1C
InChI Identifier
InChI=1S/C45H74O18/c1-19(17-57-40-37(54)35(52)34(51)30(16-46)61-40)7-12-45(56-6)20(2)31-29(63-45)15-25-23-14-28(26-13-22(47)8-10-43(26,4)24(23)9-11-44(25,31)5)60-42-38(55)39(32(49)21(3)59-42)62-41-36(53)33(50)27(48)18-58-41/h19-21,23-42,46,48-55H,7-18H2,1-6H3
InChI KeyMQHCVIYZFLPTOJ-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
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.4 g/LALOGPS
logP-0.09ALOGPS
logP0.078ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)11.77ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area272.98 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity217.98 m³·mol⁻¹ChemAxon
Polarizability95.87 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+286.02330932474
DeepCCS[M-H]-284.19830932474
DeepCCS[M-2H]-317.57230932474
DeepCCS[M+Na]+291.72630932474
AllCCS[M+H]+284.732859911
AllCCS[M+H-H2O]+284.932859911
AllCCS[M+NH4]+284.432859911
AllCCS[M+Na]+284.332859911
AllCCS[M-H]-265.132859911
AllCCS[M+Na-2H]-271.332859911
AllCCS[M+HCOO]-278.132859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Torvoside F 10V, Positive-QTOFsplash10-0zp0-0110228941-58f22d2afcfc57bde4e72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Torvoside F 20V, Positive-QTOFsplash10-0r29-0320629400-3e1c7863612162915bf72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Torvoside F 40V, Positive-QTOFsplash10-0571-3611639220-df7432b21a150f2dbef02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Torvoside F 10V, Negative-QTOFsplash10-0ul0-0820039877-714ea00788e831b54f342017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Torvoside F 20V, Negative-QTOFsplash10-0230-2700109440-6d3153e1a5fd4d75229c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Torvoside F 40V, Negative-QTOFsplash10-00dl-7700039000-d601439ed6a65e074af02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Torvoside F 10V, Positive-QTOFsplash10-0udr-0100030569-e4ff7839f8389bcc1c892021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Torvoside F 20V, Positive-QTOFsplash10-1070-3902525803-951504f3947b60ae4a162021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Torvoside F 40V, Positive-QTOFsplash10-0j4r-9712533301-8fa138eb89617582c98b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Torvoside F 10V, Negative-QTOFsplash10-0udi-0200000029-35cd1fd3c41702e830752021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Torvoside F 20V, Negative-QTOFsplash10-0ufr-7200000942-d0879479bf234b9067aa2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Torvoside F 40V, Negative-QTOFsplash10-06r6-9400051430-794414706eadf9c9d3092021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB021509
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131753160
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.