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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:29:36 UTC

Update Date

2022-03-07 02:52:07 UTC

HMDB ID

HMDB0029311

Secondary Accession Numbers

HMDB29311

Metabolite Identification

Common Name

Deltonin

Description

Deltonin, also known as trilloside a, 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. Deltonin is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241218282D          

 62 70  0  0  0  0            999 V2000
    3.9841    3.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2412    2.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7572    2.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2439    1.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7599    0.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9748    1.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8353    1.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8353    0.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190    0.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5988    0.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5988   -0.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -0.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8353   -0.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5475   -0.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612   -0.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    0.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5475    0.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5475    1.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2598    2.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9748    1.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0573    2.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0263    1.6734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0263    2.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7799    2.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4467    2.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3588    3.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0257    3.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6038    3.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9383    3.3193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3097   -0.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0219   -0.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7397   -0.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7397   -1.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0219    0.5790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7397    0.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7397    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4561    2.2289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7342   -3.1323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0219   -2.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0219   -1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3056   -1.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3056   -3.9572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3056   -3.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5878   -2.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5933   -1.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1244   -1.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1683   -0.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4506   -0.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4561    0.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1683    0.9901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8847    0.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5969    0.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5969    1.8081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1244   -3.1323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8847   -0.2529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5969   -0.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5969   -1.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3093   -1.9029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0257   -0.6668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3093   -0.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3147    0.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0257    0.9832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 34  1  0  0  0  0
 32 33  1  0  0  0  0
 32 48  1  0  0  0  0
 33 40  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 49  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 43  1  0  0  0  0
 40 41  1  0  0  0  0
 41 45  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 54  1  0  0  0  0
 45 46  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 55  1  0  0  0  0
 52 53  1  0  0  0  0
 52 61  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 60  1  0  0  0  0
 57 58  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
M  END

HMDB0029311
     RDKit          3D
Deltonin
134142  0  0  0  0  0  0  0  0999 V2000
   12.9696    1.6994    0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7448    0.8707    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5245    1.3553    0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3956    1.6319   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1826    0.4309   -0.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3613   -0.0023   -1.5133 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4431    0.8184   -1.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3184    0.7858   -2.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103   -0.2083   -2.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0092    0.2038   -2.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2802   -1.0126   -1.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8247   -0.8666   -1.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4477    0.5165   -2.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9509    0.5414   -2.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1477   -0.1014   -1.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3044   -0.0279   -1.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479    0.1966   -0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2979   -0.4007   -0.7456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3381    0.4715   -0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3324    0.4394   -1.5110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2109    1.5335   -1.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0304    1.6513   -2.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9165    2.6896   -2.4511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0204    1.2907   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7708    2.3566    0.3441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0914    2.0983    0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3541    2.1167    1.9998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5268    3.4133    2.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2954    4.2698    2.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6016    5.5709    2.8604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7411    4.0686    1.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3810    5.2304    1.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3255    3.0394    0.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4055    3.5815    0.1765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1426    2.7755   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8242    4.0804   -0.5655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9721    1.1470    1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2914    2.3572    1.1176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0001    0.0491    0.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6738   -1.1027    0.4862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2468   -2.2406    1.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7199   -3.1916    0.3082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6699   -3.9998   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9200   -5.0516   -1.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5153   -4.7399    0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4570   -6.1181    0.5991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1474   -4.2811    2.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8186   -4.6573    2.3180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3076   -2.7668    2.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1004   -2.2632    3.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3840   -0.4472    0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1132   -0.2266    0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6838   -0.9086   -0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9800   -2.2846   -0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1420   -1.1104   -0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9220   -0.3399    0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2142   -1.0770    0.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9854   -1.3431   -0.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3043   -2.8237   -0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1285   -0.4454   -0.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4550   -0.6823   -0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1644   -1.9377   -0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8687    1.0578    0.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1689    2.4843   -0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7842    2.1639    1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9434   -0.1724    0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8064    2.2753    1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1742    0.6355    1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6313    2.4914   -0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4796    1.8718    0.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3649    1.8147   -1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3243    0.3257   -1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7259   -1.1142   -2.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7578    1.1387   -2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9309    0.1928   -3.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5409   -1.8258   -2.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3163   -1.5705   -2.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7917    1.3243   -1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495    0.6320   -3.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5268    1.1449   -3.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5795    0.8522   -2.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6506   -0.9155   -2.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1509    1.2749   -0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9763    1.5033   -0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6201    2.4571   -1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3883    1.8065   -3.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5070    0.6554   -2.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7313    3.4218   -3.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5507    0.3249   -0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1906    0.9751    0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7713    3.2985    3.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5030    3.9120    3.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9541    4.4190    1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7478    6.0758    3.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4729    4.2739    2.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.5546    2.1441    1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241218282D          

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M  END
> <DATABASE_ID>
HMDB0029311

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C45H72O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-35(52)33(50)31(48)21(3)56-40)37(54)38(29(17-47)59-42)60-41-36(53)34(51)32(49)28(16-46)58-41/h6,19-21,23-42,46-54H,7-18H2,1-5H3

> <INCHI_KEY>
OLAMGHNQGZIWHZ-UHFFFAOYSA-N

> <FORMULA>
C45H72O17

> <MOLECULAR_WEIGHT>
885.043

> <EXACT_MASS>
884.476950878

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
94.8498225998189

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
0.661708483666668

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.36393315816369

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.878242018656751

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9813782845289767

> <JCHEM_POLAR_SURFACE_AREA>
255.90999999999994

> <JCHEM_REFRACTIVITY>
215.96210000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.51e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029311
     RDKit          3D
Deltonin
134142  0  0  0  0  0  0  0  0999 V2000
   12.9696    1.6994    0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7448    0.8707    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5245    1.3553    0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3956    1.6319   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1826    0.4309   -0.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3613   -0.0023   -1.5133 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4431    0.8184   -1.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3184    0.7858   -2.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103   -0.2083   -2.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

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       7.437   6.599   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.917   5.136   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.013   3.889   0.000  0.00  0.00           C+0
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HETATM    5  C   UNK     0       7.018   1.396   0.000  0.00  0.00           C+0
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HETATM   36  C   UNK     0      -5.114   3.388   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -6.451   4.161   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -5.104  -5.847   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.774  -5.079   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.774  -3.544   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.437  -2.772   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -2.437  -7.387   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.437  -5.852   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.097  -5.079   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.107  -3.539   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.232  -2.767   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -7.781  -1.232   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -6.441  -0.459   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.451   1.081   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -7.781   1.848   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -9.118   1.076   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -10.448   1.840   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -10.448   3.375   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       0.232  -5.847   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -9.118  -0.472   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0     -10.448  -1.240   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -10.448  -2.785   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0     -11.777  -3.552   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0     -13.115  -1.245   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0     -11.777  -0.472   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -11.787   1.068   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0     -13.115   1.835   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   23                                                  
CONECT    3    2    4   20                                                  
CONECT    4    3    5   22                                                  
CONECT    5    4    6                                                       
CONECT    6    5   16   20                                                  
CONECT    7    8                                                            
CONECT    8    7    9   13   17                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   30                                                  
CONECT   12   11   13                                                       
CONECT   13    8   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16    6   15   17                                                  
CONECT   17    8   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20    3    6   19   21                                             
CONECT   21   20                                                            
CONECT   22    4   23                                                       
CONECT   23    2   22   24   29                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   23   28                                                       
CONECT   30   11   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33   48                                                  
CONECT   33   32   40                                                       
CONECT   34   31   35                                                       
CONECT   35   34   36   49                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   39                                                            
CONECT   39   38   40   43                                                  
CONECT   40   33   39   41                                                  
CONECT   41   40   45                                                       
CONECT   42   43                                                            
CONECT   43   39   42   44                                                  
CONECT   44   43   45   54                                                  
CONECT   45   41   44   46                                                  
CONECT   46   45                                                            
CONECT   47   48                                                            
CONECT   48   32   47   49                                                  
CONECT   49   35   48   50                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   55                                                  
CONECT   52   51   53   61                                                  
CONECT   53   52                                                            
CONECT   54   44                                                            
CONECT   55   51   56                                                       
CONECT   56   55   57   60                                                  
CONECT   57   56   58                                                       
CONECT   58   57                                                            
CONECT   59   60                                                            
CONECT   60   56   59   61                                                  
CONECT   61   52   60   62                                                  
CONECT   62   61                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  140    0
END

COMPND    HMDB0029311
HETATM    1  C1  UNL     1      12.970   1.699   0.484  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.745   0.871   0.166  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.525   1.355   0.899  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.396   1.632  -0.067  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.183   0.431  -0.965  1.00  0.00           C  
HETATM    6  O1  UNL     1      10.361  -0.002  -1.513  1.00  0.00           O  
HETATM    7  C6  UNL     1      11.443   0.818  -1.298  1.00  0.00           C  
HETATM    8  O2  UNL     1       8.318   0.786  -2.001  1.00  0.00           O  
HETATM    9  C7  UNL     1       7.410  -0.208  -2.134  1.00  0.00           C  
HETATM   10  C8  UNL     1       6.009   0.204  -2.510  1.00  0.00           C  
HETATM   11  C9  UNL     1       5.280  -1.013  -1.895  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.825  -0.867  -1.895  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.448   0.516  -2.379  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.951   0.541  -2.509  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.148  -0.101  -1.702  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.304  -0.028  -1.891  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.048   0.197  -0.596  1.00  0.00           C  
HETATM   18  O3  UNL     1      -2.298  -0.401  -0.746  1.00  0.00           O  
HETATM   19  C16 UNL     1      -3.338   0.472  -0.574  1.00  0.00           C  
HETATM   20  O4  UNL     1      -4.332   0.439  -1.511  1.00  0.00           O  
HETATM   21  C17 UNL     1      -5.211   1.534  -1.259  1.00  0.00           C  
HETATM   22  C18 UNL     1      -6.030   1.651  -2.520  1.00  0.00           C  
HETATM   23  O5  UNL     1      -6.917   2.690  -2.451  1.00  0.00           O  
HETATM   24  C19 UNL     1      -6.020   1.291  -0.033  1.00  0.00           C  
HETATM   25  O6  UNL     1      -6.771   2.357   0.344  1.00  0.00           O  
HETATM   26  C20 UNL     1      -8.091   2.098   0.641  1.00  0.00           C  
HETATM   27  O7  UNL     1      -8.354   2.117   2.000  1.00  0.00           O  
HETATM   28  C21 UNL     1      -8.527   3.413   2.434  1.00  0.00           C  
HETATM   29  C22 UNL     1      -7.295   4.270   2.390  1.00  0.00           C  
HETATM   30  O8  UNL     1      -7.602   5.571   2.860  1.00  0.00           O  
HETATM   31  C23 UNL     1      -9.741   4.069   1.821  1.00  0.00           C  
HETATM   32  O9  UNL     1      -9.381   5.230   1.171  1.00  0.00           O  
HETATM   33  C24 UNL     1     -10.325   3.039   0.830  1.00  0.00           C  
HETATM   34  O10 UNL     1     -11.405   3.581   0.177  1.00  0.00           O  
HETATM   35  C25 UNL     1      -9.143   2.776  -0.120  1.00  0.00           C  
HETATM   36  O11 UNL     1      -8.824   4.080  -0.565  1.00  0.00           O  
HETATM   37  C26 UNL     1      -4.972   1.147   1.118  1.00  0.00           C  
HETATM   38  O12 UNL     1      -4.291   2.357   1.118  1.00  0.00           O  
HETATM   39  C27 UNL     1      -4.000   0.049   0.764  1.00  0.00           C  
HETATM   40  O13 UNL     1      -4.674  -1.103   0.486  1.00  0.00           O  
HETATM   41  C28 UNL     1      -4.247  -2.241   1.168  1.00  0.00           C  
HETATM   42  O14 UNL     1      -3.720  -3.192   0.308  1.00  0.00           O  
HETATM   43  C29 UNL     1      -4.670  -4.000  -0.287  1.00  0.00           C  
HETATM   44  C30 UNL     1      -3.920  -5.052  -1.080  1.00  0.00           C  
HETATM   45  C31 UNL     1      -5.515  -4.740   0.727  1.00  0.00           C  
HETATM   46  O15 UNL     1      -5.457  -6.118   0.599  1.00  0.00           O  
HETATM   47  C32 UNL     1      -5.147  -4.281   2.149  1.00  0.00           C  
HETATM   48  O16 UNL     1      -3.819  -4.657   2.318  1.00  0.00           O  
HETATM   49  C33 UNL     1      -5.308  -2.767   2.099  1.00  0.00           C  
HETATM   50  O17 UNL     1      -5.100  -2.263   3.365  1.00  0.00           O  
HETATM   51  C34 UNL     1      -0.384  -0.447   0.586  1.00  0.00           C  
HETATM   52  C35 UNL     1       1.113  -0.227   0.657  1.00  0.00           C  
HETATM   53  C36 UNL     1       1.684  -0.909  -0.587  1.00  0.00           C  
HETATM   54  C37 UNL     1       0.980  -2.285  -0.587  1.00  0.00           C  
HETATM   55  C38 UNL     1       3.142  -1.110  -0.570  1.00  0.00           C  
HETATM   56  C39 UNL     1       3.922  -0.340   0.454  1.00  0.00           C  
HETATM   57  C40 UNL     1       5.214  -1.077   0.646  1.00  0.00           C  
HETATM   58  C41 UNL     1       5.985  -1.343  -0.624  1.00  0.00           C  
HETATM   59  C42 UNL     1       6.304  -2.824  -0.612  1.00  0.00           C  
HETATM   60  C43 UNL     1       7.128  -0.445  -0.634  1.00  0.00           C  
HETATM   61  C44 UNL     1       8.455  -0.682  -0.171  1.00  0.00           C  
HETATM   62  C45 UNL     1       9.164  -1.938  -0.530  1.00  0.00           C  
HETATM   63  H1  UNL     1      13.869   1.058   0.624  1.00  0.00           H  
HETATM   64  H2  UNL     1      13.169   2.484  -0.252  1.00  0.00           H  
HETATM   65  H3  UNL     1      12.784   2.164   1.495  1.00  0.00           H  
HETATM   66  H4  UNL     1      11.943  -0.172   0.500  1.00  0.00           H  
HETATM   67  H5  UNL     1      10.806   2.275   1.451  1.00  0.00           H  
HETATM   68  H6  UNL     1      10.174   0.636   1.670  1.00  0.00           H  
HETATM   69  H7  UNL     1       9.631   2.491  -0.723  1.00  0.00           H  
HETATM   70  H8  UNL     1       8.480   1.872   0.482  1.00  0.00           H  
HETATM   71  H9  UNL     1      11.365   1.815  -1.770  1.00  0.00           H  
HETATM   72  H10 UNL     1      12.324   0.326  -1.798  1.00  0.00           H  
HETATM   73  H11 UNL     1       7.726  -1.114  -2.639  1.00  0.00           H  
HETATM   74  H12 UNL     1       5.758   1.139  -2.017  1.00  0.00           H  
HETATM   75  H13 UNL     1       5.931   0.193  -3.600  1.00  0.00           H  
HETATM   76  H14 UNL     1       5.541  -1.826  -2.643  1.00  0.00           H  
HETATM   77  H15 UNL     1       3.316  -1.571  -2.620  1.00  0.00           H  
HETATM   78  H16 UNL     1       3.792   1.324  -1.698  1.00  0.00           H  
HETATM   79  H17 UNL     1       3.850   0.632  -3.405  1.00  0.00           H  
HETATM   80  H18 UNL     1       1.527   1.145  -3.341  1.00  0.00           H  
HETATM   81  H19 UNL     1      -0.579   0.852  -2.546  1.00  0.00           H  
HETATM   82  H20 UNL     1      -0.651  -0.915  -2.456  1.00  0.00           H  
HETATM   83  H21 UNL     1      -1.151   1.275  -0.371  1.00  0.00           H  
HETATM   84  H22 UNL     1      -2.976   1.503  -0.363  1.00  0.00           H  
HETATM   85  H23 UNL     1      -4.620   2.457  -1.125  1.00  0.00           H  
HETATM   86  H24 UNL     1      -5.388   1.806  -3.416  1.00  0.00           H  
HETATM   87  H25 UNL     1      -6.507   0.655  -2.672  1.00  0.00           H  
HETATM   88  H26 UNL     1      -6.731   3.422  -3.091  1.00  0.00           H  
HETATM   89  H27 UNL     1      -6.551   0.325  -0.128  1.00  0.00           H  
HETATM   90  H28 UNL     1      -8.191   0.975   0.394  1.00  0.00           H  
HETATM   91  H29 UNL     1      -8.771   3.298   3.548  1.00  0.00           H  
HETATM   92  H30 UNL     1      -6.503   3.912   3.082  1.00  0.00           H  
HETATM   93  H31 UNL     1      -6.954   4.419   1.359  1.00  0.00           H  
HETATM   94  H32 UNL     1      -6.748   6.076   3.010  1.00  0.00           H  
HETATM   95  H33 UNL     1     -10.473   4.274   2.598  1.00  0.00           H  
HETATM   96  H34 UNL     1     -10.133   5.715   0.788  1.00  0.00           H  
HETATM   97  H35 UNL     1     -10.555   2.144   1.424  1.00  0.00           H  
HETATM   98  H36 UNL     1     -12.173   2.940   0.067  1.00  0.00           H  
HETATM   99  H37 UNL     1      -9.586   2.184  -0.949  1.00  0.00           H  
HETATM  100  H38 UNL     1      -9.442   4.388  -1.247  1.00  0.00           H  
HETATM  101  H39 UNL     1      -5.447   0.979   2.076  1.00  0.00           H  
HETATM  102  H40 UNL     1      -4.268   2.688   2.049  1.00  0.00           H  
HETATM  103  H41 UNL     1      -3.197   0.012   1.488  1.00  0.00           H  
HETATM  104  H42 UNL     1      -3.401  -1.908   1.811  1.00  0.00           H  
HETATM  105  H43 UNL     1      -5.320  -3.470  -1.017  1.00  0.00           H  
HETATM  106  H44 UNL     1      -3.890  -4.787  -2.176  1.00  0.00           H  
HETATM  107  H45 UNL     1      -2.847  -5.094  -0.781  1.00  0.00           H  
HETATM  108  H46 UNL     1      -4.313  -6.076  -0.934  1.00  0.00           H  
HETATM  109  H47 UNL     1      -6.577  -4.437   0.617  1.00  0.00           H  
HETATM  110  H48 UNL     1      -6.233  -6.422   0.067  1.00  0.00           H  
HETATM  111  H49 UNL     1      -5.797  -4.765   2.878  1.00  0.00           H  
HETATM  112  H50 UNL     1      -3.724  -5.582   1.970  1.00  0.00           H  
HETATM  113  H51 UNL     1      -6.334  -2.583   1.721  1.00  0.00           H  
HETATM  114  H52 UNL     1      -4.140  -1.995   3.512  1.00  0.00           H  
HETATM  115  H53 UNL     1      -0.652  -1.523   0.715  1.00  0.00           H  
HETATM  116  H54 UNL     1      -0.799   0.062   1.501  1.00  0.00           H  
HETATM  117  H55 UNL     1       1.443  -0.713   1.595  1.00  0.00           H  
HETATM  118  H56 UNL     1       1.285   0.867   0.628  1.00  0.00           H  
HETATM  119  H57 UNL     1       0.980  -2.719   0.420  1.00  0.00           H  
HETATM  120  H58 UNL     1       0.008  -2.250  -1.070  1.00  0.00           H  
HETATM  121  H59 UNL     1       1.660  -2.923  -1.217  1.00  0.00           H  
HETATM  122  H60 UNL     1       3.342  -2.201  -0.338  1.00  0.00           H  
HETATM  123  H61 UNL     1       3.435  -0.350   1.475  1.00  0.00           H  
HETATM  124  H62 UNL     1       4.056   0.726   0.223  1.00  0.00           H  
HETATM  125  H63 UNL     1       4.961  -2.012   1.214  1.00  0.00           H  
HETATM  126  H64 UNL     1       5.816  -0.478   1.392  1.00  0.00           H  
HETATM  127  H65 UNL     1       6.563  -3.189   0.403  1.00  0.00           H  
HETATM  128  H66 UNL     1       5.360  -3.343  -0.885  1.00  0.00           H  
HETATM  129  H67 UNL     1       7.026  -3.121  -1.392  1.00  0.00           H  
HETATM  130  H68 UNL     1       6.788   0.573  -0.277  1.00  0.00           H  
HETATM  131  H69 UNL     1       8.644  -0.455   0.886  1.00  0.00           H  
HETATM  132  H70 UNL     1      10.260  -1.752  -0.304  1.00  0.00           H  
HETATM  133  H71 UNL     1       8.906  -2.825   0.062  1.00  0.00           H  
HETATM  134  H72 UNL     1       9.186  -2.131  -1.642  1.00  0.00           H  
CONECT    1    2   63   64   65
CONECT    2    3    7   66
CONECT    3    4   67   68
CONECT    4    5   69   70
CONECT    5    6    8   61
CONECT    6    7
CONECT    7   71   72
CONECT    8    9
CONECT    9   10   60   73
CONECT   10   11   74   75
CONECT   11   12   58   76
CONECT   12   13   55   77
CONECT   13   14   78   79
CONECT   14   15   15   80
CONECT   15   16   53
CONECT   16   17   81   82
CONECT   17   18   51   83
CONECT   18   19
CONECT   19   20   39   84
CONECT   20   21
CONECT   21   22   24   85
CONECT   22   23   86   87
CONECT   23   88
CONECT   24   25   37   89
CONECT   25   26
CONECT   26   27   35   90
CONECT   27   28
CONECT   28   29   31   91
CONECT   29   30   92   93
CONECT   30   94
CONECT   31   32   33   95
CONECT   32   96
CONECT   33   34   35   97
CONECT   34   98
CONECT   35   36   99
CONECT   36  100
CONECT   37   38   39  101
CONECT   38  102
CONECT   39   40  103
CONECT   40   41
CONECT   41   42   49  104
CONECT   42   43
CONECT   43   44   45  105
CONECT   44  106  107  108
CONECT   45   46   47  109
CONECT   46  110
CONECT   47   48   49  111
CONECT   48  112
CONECT   49   50  113
CONECT   50  114
CONECT   51   52  115  116
CONECT   52   53  117  118
CONECT   53   54   55
CONECT   54  119  120  121
CONECT   55   56  122
CONECT   56   57  123  124
CONECT   57   58  125  126
CONECT   58   59   60
CONECT   59  127  128  129
CONECT   60   61  130
CONECT   61   62  131
CONECT   62  132  133  134
END

HMDB0029311
     RDKit          3D
Deltonin
134142  0  0  0  0  0  0  0  0999 V2000
   12.9696    1.6994    0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7448    0.8707    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5245    1.3553    0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Trilloside a	HMDB

Chemical Formula

C₄₅H₇₂O₁₇

Average Molecular Weight

885.043

Monoisotopic Molecular Weight

884.476950878

IUPAC Name

2-{[4-hydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

55659-75-1

SMILES

CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(C)CO1

InChI Identifier

InChI=1S/C45H72O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-35(52)33(50)31(48)21(3)56-40)37(54)38(29(17-47)59-42)60-41-36(53)34(51)32(49)28(16-46)58-41/h6,19-21,23-42,46-54H,7-18H2,1-5H3

InChI Key

OLAMGHNQGZIWHZ-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal saponins

Alternative Parents

Substituents

Steroidal saponin
Triterpenoid
Spirostane skeleton
Oligosaccharide
Delta-5-steroid
Glycosyl compound
O-glycosyl compound
Ketal
Oxane
Tetrahydrofuran
Secondary alcohol
Oxacycle
Polyol
Acetal
Organoheterocyclic compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0029311)

Biofluid or Excreta

Urine (HMDB: HMDB0029311)

Tissue substructure

Hepatic tissue (HMDB: HMDB0029311)

Cellular substructure

Extracellular (HMDB: HMDB0029311)
Cytoplasm (HMDB: HMDB0029311)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029311)

Source

Endogenous

Endogenous (HMDB: HMDB0029311)

Plant

Plant (HMDB: HMDB0029311)

Animal

Animal (HMDB: HMDB0029311)

Exogenous

Food

Food (HMDB: HMDB0029311)

Herb and spice

Herb

Welsh onion (FooDB: FOOD00241)

Vegetable

Onion-family vegetable

Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0029311)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0029311)

Cellular process

Cell signaling (HMDB: HMDB0029311)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0029311)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0029311)

Molecular messenger

Signaling molecule (HMDB: HMDB0029311)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	196 - 200 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.35 g/L	ALOGPS
logP	0.78	ALOGPS
logP	0.66	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	11.88	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	255.91 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	215.96 m³·mol⁻¹	ChemAxon
Polarizability	94.85 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	314.725	30932474
DeepCCS	[M+Na]+	289.111	30932474
AllCCS	[M+H]+	280.7	32859911
AllCCS	[M+H-H2O]+	281.0	32859911
AllCCS	[M+NH4]+	280.4	32859911
AllCCS	[M+Na]+	280.3	32859911
AllCCS	[M-H]-	254.4	32859911
AllCCS	[M+Na-2H]-	260.4	32859911
AllCCS	[M+HCOO]-	267.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Deltonin	CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(C)CO1	4292.6	Standard polar	33892256
Deltonin	CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(C)CO1	5437.0	Standard non polar	33892256
Deltonin	CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(C)CO1	6538.2	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deltonin 10V, Positive-QTOF	splash10-01b9-3103420940-50aa5bde22cd1f6f3641	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deltonin 20V, Positive-QTOF	splash10-01di-2234691600-fdc65a532a838d5217b6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deltonin 40V, Positive-QTOF	splash10-016r-9204381210-11d500410285a578fb4c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deltonin 10V, Negative-QTOF	splash10-02t9-8601403970-c39b29ce20b7c8e646f4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deltonin 20V, Negative-QTOF	splash10-03di-3911620520-73727519cacd1b7542ff	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deltonin 40V, Negative-QTOF	splash10-03di-8901510000-dbc3b1326c7e7b31dfc7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deltonin 10V, Negative-QTOF	splash10-001i-0000000490-d6ebbf9398b3b00352a6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deltonin 20V, Negative-QTOF	splash10-001i-3300100490-6ef0a5ef92e9689bfb52	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deltonin 40V, Negative-QTOF	splash10-0a4l-9010185310-25ef1a5876d4421b06b4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deltonin 10V, Positive-QTOF	splash10-000i-0600000690-91c7569a8d422755ad44	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deltonin 20V, Positive-QTOF	splash10-00bj-3905050570-8e264ec1a25d36b60486	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deltonin 40V, Positive-QTOF	splash10-01oy-9611000210-c0323b41d170d712a6f3	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4483040

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
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 ]
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 ]
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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Deltonin (HMDB0029311)

MOL for HMDB0029311 (Deltonin)

3D MOL for HMDB0029311 (Deltonin)

3D SDF for HMDB0029311 (Deltonin)

3D-SDF for HMDB0029311 (Deltonin)

PDB for HMDB0029311 (Deltonin)

3D PDB for HMDB0029311 (Deltonin)

SMILES for HMDB0029311 (Deltonin)

INCHI for HMDB0029311 (Deltonin)

Structure for HMDB0029311 (Deltonin)

3D Structure for HMDB0029311 (Deltonin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra