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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 22:35:00 UTC

Update Date

2021-09-23 22:35:00 UTC

HMDB ID

HMDB0303011

Secondary Accession Numbers

None

Metabolite Identification

Common Name

31-Nordehydrolanosterol

Description

31-Nordehydrolanosterol belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. 31-Nordehydrolanosterol 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 02241212562D          

 31 34  0  0  0  0            999 V2000
   -4.1545   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8689   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8689   -1.9152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1545   -2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400   -1.9152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4400   -1.0902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7255   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255   -2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111   -1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111    0.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255    0.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5822    0.5598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2966    0.1474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2966   -0.6777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1323   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1323    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1323    1.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5822    1.3849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8468    1.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612    1.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2757    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2757    1.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9902    1.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966    1.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966    0.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5834   -2.3277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1545   -3.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966   -1.5027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400   -2.7402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 15 10  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  2  0  0  0  0
 11 12  1  0  0  0  0
 14 11  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 15  1  0  0  0  0
 13 19  1  1  0  0  0
 13 17  1  0  0  0  0
 19 18  1  0  0  0  0
 18 20  1  0  0  0  0
 21 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 23  2  0  0  0  0
 19 25  1  6  0  0  0
 14 26  1  1  0  0  0
  6 27  1  1  0  0  0
  3 28  1  1  0  0  0
  4 29  1  0  0  0  0
 15 30  1  6  0  0  0
  5 31  1  6  0  0  0
M  END

HMDB0303011
     RDKit          3D
31-Nordehydrolanosterol
 73 76  0  0  0  0  0  0  0  0999 V2000
    6.5890   -0.2711    1.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3530   -1.0977    0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5363   -2.5829    0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9829   -0.5959   -0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7755    0.8614   -0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3850    1.1753   -1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2792    0.7218   -0.0854 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4228    1.3968    1.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9757    1.0368   -0.7702 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9597    0.2646   -2.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5610   -0.3189   -2.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095    0.4781   -1.2424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4389   -0.1514   -0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9739   -1.2440   -1.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2349   -1.7529   -0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1086   -0.5687   -0.3691 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5095   -0.8986    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1185   -2.0235   -0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3276    0.3806   -0.0622 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1465    0.5529    1.0447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4796    1.6004   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2699    1.6409    0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5269    0.3432    0.7046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6450   -0.2568    2.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0658    0.5062    0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798    1.2508    1.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1687    1.4636    0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7650    0.5236   -0.0505 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9161   -0.8688    0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6703    0.1150    2.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2172    0.6340    1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1665   -0.8955    2.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6195   -2.8013    0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1445   -2.8901    1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9324   -3.0930    0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8023   -1.2010   -1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1358    1.4849    0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4443    1.1305   -1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870    2.2929   -1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3037    0.7213   -2.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4251   -0.3971    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4405    1.8171    1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7136    2.2560    1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2830    0.7246    2.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9173    2.1185   -0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7250   -0.5391   -2.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0757    0.9950   -2.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2025   -0.2106   -3.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293   -1.3912   -2.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3640    1.4930   -1.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5048   -1.7079   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7503   -2.4677   -1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9352   -2.2686    0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1498    0.0263   -1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4935   -1.2318    1.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8110   -2.9837   -0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2244   -1.9622   -0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9025   -1.9860   -1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0080    0.3261   -0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9788    1.0249    0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1168    2.4856    0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2198    1.7764   -1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5710    2.4134    0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5937    1.9607    1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6159   -1.3550    2.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5306    0.1447    2.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7608    0.0788    2.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266    1.7430    2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3908    2.5289    0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6473    1.2690    1.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6840   -1.4595   -0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1057   -0.8328    1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0411   -1.4526    0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 28  9  1  0
 28 12  1  0
 25 13  1  0
 23 16  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  1
  8 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  6
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  6
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  6
 17 55  1  0
 18 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  6
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 24 65  1  0
 24 66  1  0
 24 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
M  END


  Mrv0541 02241212562D          

 31 34  0  0  0  0            999 V2000
   -4.1545   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8689   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8689   -1.9152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1545   -2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400   -1.9152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4400   -1.0902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7255   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255   -2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111   -1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111    0.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255    0.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5822    0.5598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2966    0.1474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2966   -0.6777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1323   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1323    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1323    1.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5822    1.3849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8468    1.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612    1.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2757    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2757    1.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9902    1.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966    1.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966    0.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5834   -2.3277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1545   -3.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966   -1.5027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400   -2.7402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 15 10  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  2  0  0  0  0
 11 12  1  0  0  0  0
 14 11  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 15  1  0  0  0  0
 13 19  1  1  0  0  0
 13 17  1  0  0  0  0
 19 18  1  0  0  0  0
 18 20  1  0  0  0  0
 21 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 23  2  0  0  0  0
 19 25  1  6  0  0  0
 14 26  1  1  0  0  0
  6 27  1  1  0  0  0
  3 28  1  1  0  0  0
  4 29  1  0  0  0  0
 15 30  1  6  0  0  0
  5 31  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0303011

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@H]([C@H](C)CCC=C(C)C)[C@@]1(C)CC=C1C2=CC[C@@]2([H])C(C)[C@@H](O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,10,14,19-20,22-24,26,29H,7,9,11-13,15-17H2,1-6H3/t19-,20?,22-,23+,24+,26+,27-,28+/m1/s1

> <INCHI_KEY>
KOCCENHALVMYOT-UTTOWGKWSA-N

> <FORMULA>
C28H44O

> <MOLECULAR_WEIGHT>
396.6484

> <EXACT_MASS>
396.33921603

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
51.05229597753738

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,7S,11R,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-5-ol

> <ALOGPS_LOGP>
7.29

> <JCHEM_LOGP>
6.6667028943333335

> <ALOGPS_LOGS>
-5.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.022565251741458

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0393299588882865

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
126.78809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.43e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,7S,11R,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0303011
     RDKit          3D
31-Nordehydrolanosterol
 73 76  0  0  0  0  0  0  0  0999 V2000
    6.5890   -0.2711    1.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3530   -1.0977    0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5363   -2.5829    0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9829   -0.5959   -0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7755    0.8614   -0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3850    1.1753   -1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2792    0.7218   -0.0854 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4228    1.3968    1.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9757    1.0368   -0.7702 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9597    0.2646   -2.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5610   -0.3189   -2.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095    0.4781   -1.2424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4389   -0.1514   -0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9739   -1.2440   -1.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2349   -1.7529   -0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1086   -0.5687   -0.3691 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5095   -0.8986    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1185   -2.0235   -0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3276    0.3806   -0.0622 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1465    0.5529    1.0447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4796    1.6004   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2699    1.6409    0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5269    0.3432    0.7046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6450   -0.2568    2.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0658    0.5062    0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798    1.2508    1.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1687    1.4636    0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7650    0.5236   -0.0505 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9161   -0.8688    0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6703    0.1150    2.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2172    0.6340    1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1665   -0.8955    2.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6195   -2.8013    0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1445   -2.8901    1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9324   -3.0930    0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8023   -1.2010   -1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1358    1.4849    0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4443    1.1305   -1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870    2.2929   -1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3037    0.7213   -2.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4251   -0.3971    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4405    1.8171    1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7136    2.2560    1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2830    0.7246    2.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9173    2.1185   -0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7250   -0.5391   -2.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0757    0.9950   -2.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2025   -0.2106   -3.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293   -1.3912   -2.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3640    1.4930   -1.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5048   -1.7079   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7503   -2.4677   -1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9352   -2.2686    0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1498    0.0263   -1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4935   -1.2318    1.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8110   -2.9837   -0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2244   -1.9622   -0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9025   -1.9860   -1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0080    0.3261   -0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9788    1.0249    0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1168    2.4856    0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2198    1.7764   -1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5710    2.4134    0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5937    1.9607    1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6159   -1.3550    2.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5306    0.1447    2.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7608    0.0788    2.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266    1.7430    2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3908    2.5289    0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6473    1.2690    1.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6840   -1.4595   -0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1057   -0.8328    1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0411   -1.4526    0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 28  9  1  0
 28 12  1  0
 25 13  1  0
 23 16  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  1
  8 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  6
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  6
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  6
 17 55  1  0
 18 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  6
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 24 65  1  0
 24 66  1  0
 24 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
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      -7.755  -1.265   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.089  -2.035   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.089  -3.575   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.755  -4.345   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.421  -3.575   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.421  -2.035   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.088  -1.265   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.088  -4.345   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.754  -3.575   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.754  -2.035   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.754   1.045   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.088   0.275   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.087   1.045   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.420   0.275   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.420  -1.265   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.247  -1.265   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.247   0.275   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.247   3.355   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.087   2.585   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.581   2.585   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.914   3.355   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.248   1.045   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.248   2.585   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.582   3.355   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.420   3.355   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.420   1.815   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.421  -0.495   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -10.422  -4.345   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -7.755  -5.885   0.000  0.00  0.00           C+0
HETATM   30  H   UNK     0      -2.420  -2.805   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0      -6.421  -5.115   0.000  0.00  0.00           H+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   28                                                  
CONECT    4    3    5   29                                                  
CONECT    5    4    6    8   31                                             
CONECT    6    1    7    5   27                                             
CONECT    7    6   10   12                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   15    7                                                  
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   14   19   17                                                  
CONECT   14   11   13   15   26                                             
CONECT   15   10   16   14   30                                             
CONECT   16   15   17                                                       
CONECT   17   16   13                                                       
CONECT   18   19   20                                                       
CONECT   19   13   18   25                                                  
CONECT   20   18   21                                                       
CONECT   21   20   23                                                       
CONECT   22   23                                                            
CONECT   23   22   24   21                                                  
CONECT   24   23                                                            
CONECT   25   19                                                            
CONECT   26   14                                                            
CONECT   27    6                                                            
CONECT   28    3                                                            
CONECT   29    4                                                            
CONECT   30   15                                                            
CONECT   31    5                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0303011
HETATM    1  C1  UNL     1       6.589  -0.271   1.985  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.353  -1.098   0.801  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.536  -2.583   0.885  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.983  -0.596  -0.344  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.776   0.861  -0.516  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.385   1.175  -1.000  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.279   0.722  -0.085  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.423   1.397   1.236  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.976   1.037  -0.770  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.960   0.265  -2.097  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.561  -0.319  -2.223  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.210   0.478  -1.242  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.439  -0.151  -0.738  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.974  -1.244  -1.261  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.235  -1.753  -0.620  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.109  -0.569  -0.369  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.510  -0.899   0.021  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.119  -2.024  -0.760  1.00  0.00           C  
HETATM   19  C19 UNL     1      -6.328   0.381  -0.062  1.00  0.00           C  
HETATM   20  O1  UNL     1      -7.147   0.553   1.045  1.00  0.00           O  
HETATM   21  C20 UNL     1      -5.480   1.600  -0.241  1.00  0.00           C  
HETATM   22  C21 UNL     1      -4.270   1.641   0.636  1.00  0.00           C  
HETATM   23  C22 UNL     1      -3.527   0.343   0.705  1.00  0.00           C  
HETATM   24  C23 UNL     1      -3.645  -0.257   2.075  1.00  0.00           C  
HETATM   25  C24 UNL     1      -2.066   0.506   0.407  1.00  0.00           C  
HETATM   26  C25 UNL     1      -1.280   1.251   1.166  1.00  0.00           C  
HETATM   27  C26 UNL     1       0.169   1.464   0.943  1.00  0.00           C  
HETATM   28  C27 UNL     1       0.765   0.524  -0.050  1.00  0.00           C  
HETATM   29  C28 UNL     1       0.916  -0.869   0.464  1.00  0.00           C  
HETATM   30  H1  UNL     1       5.670   0.115   2.479  1.00  0.00           H  
HETATM   31  H2  UNL     1       7.217   0.634   1.764  1.00  0.00           H  
HETATM   32  H3  UNL     1       7.167  -0.895   2.733  1.00  0.00           H  
HETATM   33  H4  UNL     1       7.619  -2.801   0.755  1.00  0.00           H  
HETATM   34  H5  UNL     1       6.145  -2.890   1.872  1.00  0.00           H  
HETATM   35  H6  UNL     1       5.932  -3.093   0.119  1.00  0.00           H  
HETATM   36  H7  UNL     1       5.802  -1.201  -1.243  1.00  0.00           H  
HETATM   37  H8  UNL     1       6.136   1.485   0.298  1.00  0.00           H  
HETATM   38  H9  UNL     1       6.444   1.131  -1.396  1.00  0.00           H  
HETATM   39  H10 UNL     1       4.287   2.293  -1.057  1.00  0.00           H  
HETATM   40  H11 UNL     1       4.304   0.721  -2.014  1.00  0.00           H  
HETATM   41  H12 UNL     1       3.425  -0.397   0.008  1.00  0.00           H  
HETATM   42  H13 UNL     1       4.441   1.817   1.324  1.00  0.00           H  
HETATM   43  H14 UNL     1       2.714   2.256   1.252  1.00  0.00           H  
HETATM   44  H15 UNL     1       3.283   0.725   2.105  1.00  0.00           H  
HETATM   45  H16 UNL     1       1.917   2.118  -0.924  1.00  0.00           H  
HETATM   46  H17 UNL     1       2.725  -0.539  -2.103  1.00  0.00           H  
HETATM   47  H18 UNL     1       2.076   0.995  -2.916  1.00  0.00           H  
HETATM   48  H19 UNL     1       0.202  -0.211  -3.269  1.00  0.00           H  
HETATM   49  H20 UNL     1       0.629  -1.391  -2.018  1.00  0.00           H  
HETATM   50  H21 UNL     1      -0.364   1.493  -1.642  1.00  0.00           H  
HETATM   51  H22 UNL     1      -1.505  -1.708  -2.093  1.00  0.00           H  
HETATM   52  H23 UNL     1      -3.750  -2.468  -1.262  1.00  0.00           H  
HETATM   53  H24 UNL     1      -2.935  -2.269   0.322  1.00  0.00           H  
HETATM   54  H25 UNL     1      -4.150   0.026  -1.309  1.00  0.00           H  
HETATM   55  H26 UNL     1      -5.494  -1.232   1.099  1.00  0.00           H  
HETATM   56  H27 UNL     1      -5.811  -2.984  -0.292  1.00  0.00           H  
HETATM   57  H28 UNL     1      -7.224  -1.962  -0.651  1.00  0.00           H  
HETATM   58  H29 UNL     1      -5.902  -1.986  -1.844  1.00  0.00           H  
HETATM   59  H30 UNL     1      -7.008   0.326  -0.961  1.00  0.00           H  
HETATM   60  H31 UNL     1      -7.979   1.025   0.768  1.00  0.00           H  
HETATM   61  H32 UNL     1      -6.117   2.486   0.044  1.00  0.00           H  
HETATM   62  H33 UNL     1      -5.220   1.776  -1.323  1.00  0.00           H  
HETATM   63  H34 UNL     1      -3.571   2.413   0.222  1.00  0.00           H  
HETATM   64  H35 UNL     1      -4.594   1.961   1.649  1.00  0.00           H  
HETATM   65  H36 UNL     1      -3.616  -1.355   2.038  1.00  0.00           H  
HETATM   66  H37 UNL     1      -4.531   0.145   2.623  1.00  0.00           H  
HETATM   67  H38 UNL     1      -2.761   0.079   2.677  1.00  0.00           H  
HETATM   68  H39 UNL     1      -1.727   1.743   2.015  1.00  0.00           H  
HETATM   69  H40 UNL     1       0.391   2.529   0.729  1.00  0.00           H  
HETATM   70  H41 UNL     1       0.647   1.269   1.949  1.00  0.00           H  
HETATM   71  H42 UNL     1       1.684  -1.459  -0.052  1.00  0.00           H  
HETATM   72  H43 UNL     1       1.106  -0.833   1.577  1.00  0.00           H  
HETATM   73  H44 UNL     1      -0.041  -1.453   0.377  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    4    4
CONECT    3   33   34   35
CONECT    4    5   36
CONECT    5    6   37   38
CONECT    6    7   39   40
CONECT    7    8    9   41
CONECT    8   42   43   44
CONECT    9   10   28   45
CONECT   10   11   46   47
CONECT   11   12   48   49
CONECT   12   13   28   50
CONECT   13   14   14   25
CONECT   14   15   51
CONECT   15   16   52   53
CONECT   16   17   23   54
CONECT   17   18   19   55
CONECT   18   56   57   58
CONECT   19   20   21   59
CONECT   20   60
CONECT   21   22   61   62
CONECT   22   23   63   64
CONECT   23   24   25
CONECT   24   65   66   67
CONECT   25   26   26
CONECT   26   27   68
CONECT   27   28   69   70
CONECT   28   29
CONECT   29   71   72   73
END

HMDB0303011
     RDKit          3D
31-Nordehydrolanosterol
 73 76  0  0  0  0  0  0  0  0999 V2000
    6.5890   -0.2711    1.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3530   -1.0977    0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5363   -2.5829    0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9829   -0.5959   -0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7755    0.8614   -0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3850    1.1753   -1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2792    0.7218   -0.0854 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4228    1.3968    1.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9757    1.0368   -0.7702 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9597    0.2646   -2.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5610   -0.3189   -2.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095    0.4781   -1.2424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4389   -0.1514   -0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9739   -1.2440   -1.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2349   -1.7529   -0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1086   -0.5687   -0.3691 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5095   -0.8986    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1185   -2.0235   -0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3276    0.3806   -0.0622 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1465    0.5529    1.0447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4796    1.6004   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2699    1.6409    0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5269    0.3432    0.7046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6450   -0.2568    2.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0658    0.5062    0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798    1.2508    1.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1687    1.4636    0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7650    0.5236   -0.0505 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9161   -0.8688    0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6703    0.1150    2.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2172    0.6340    1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1665   -0.8955    2.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6195   -2.8013    0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1445   -2.8901    1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9324   -3.0930    0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8023   -1.2010   -1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1358    1.4849    0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4443    1.1305   -1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870    2.2929   -1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3037    0.7213   -2.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4251   -0.3971    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4405    1.8171    1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7136    2.2560    1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2830    0.7246    2.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9173    2.1185   -0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7250   -0.5391   -2.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0757    0.9950   -2.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2025   -0.2106   -3.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293   -1.3912   -2.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3640    1.4930   -1.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5048   -1.7079   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7503   -2.4677   -1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9352   -2.2686    0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1498    0.0263   -1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4935   -1.2318    1.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8110   -2.9837   -0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2244   -1.9622   -0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9025   -1.9860   -1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0080    0.3261   -0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9788    1.0249    0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1168    2.4856    0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2198    1.7764   -1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5710    2.4134    0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5937    1.9607    1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6159   -1.3550    2.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5306    0.1447    2.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7608    0.0788    2.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266    1.7430    2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3908    2.5289    0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6473    1.2690    1.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6840   -1.4595   -0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1057   -0.8328    1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0411   -1.4526    0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 28  9  1  0
 28 12  1  0
 25 13  1  0
 23 16  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  1
  8 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  6
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  6
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  6
 17 55  1  0
 18 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  6
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 24 65  1  0
 24 66  1  0
 24 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₄₄O

Average Molecular Weight

396.6484

Monoisotopic Molecular Weight

396.33921603

IUPAC Name

(2S,5S,7S,11R,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-5-ol

Traditional Name

(2S,5S,7S,11R,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-5-ol

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC[C@H]([C@H](C)CCC=C(C)C)[C@@]1(C)CC=C1C2=CC[C@@]2([H])C(C)[C@@H](O)CC[C@]12C

InChI Identifier

InChI=1S/C28H44O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,10,14,19-20,22-24,26,29H,7,9,11-13,15-17H2,1-6H3/t19-,20?,22-,23+,24+,26+,27-,28+/m1/s1

InChI Key

KOCCENHALVMYOT-UTTOWGKWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholesterols and derivatives

Alternative Parents

Substituents

Cholesterol-skeleton
3-beta-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
3-hydroxy-delta-7-steroid
Delta-7-steroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Dandelion (FooDB: FOOD00181)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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
logP	7.29	ALOGPS
logP	6.67	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	19.02	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	126.79 m³·mol⁻¹	ChemAxon
Polarizability	51.05 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	206.106	32859911
AllCCS	[M+H-H2O]+	203.902	32859911
AllCCS	[M+Na]+	208.717	32859911
AllCCS	[M+NH4]+	208.136	32859911
AllCCS	[M-H]-	208.248	32859911
AllCCS	[M+Na-2H]-	209.833	32859911
AllCCS	[M+HCOO]-	211.736	32859911
DeepCCS	[M-2H]-	238.708	30932474
DeepCCS	[M+Na]+	214.705	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 31-Nordehydrolanosterol 10V, Positive-QTOF	splash10-004j-0009000000-dd98f5c5ee4abd5d0937	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 31-Nordehydrolanosterol 20V, Positive-QTOF	splash10-004j-2139000000-abcd481745e63e44f6c8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 31-Nordehydrolanosterol 40V, Positive-QTOF	splash10-066r-3549000000-baf8bd65600590122a14	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 31-Nordehydrolanosterol 10V, Negative-QTOF	splash10-0002-0009000000-96623b3ac717e4cc06a6	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 31-Nordehydrolanosterol 20V, Negative-QTOF	splash10-0002-0009000000-07157a60060194692ce4	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 31-Nordehydrolanosterol 40V, Negative-QTOF	splash10-01t9-1019000000-f2e9a4db4d4dbe2dd2f5	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 31-Nordehydrolanosterol 10V, Positive-QTOF	splash10-002b-0019000000-1fc9c466c34204559d67	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 31-Nordehydrolanosterol 20V, Positive-QTOF	splash10-066r-4379000000-e73522fdab54e442bb20	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 31-Nordehydrolanosterol 40V, Positive-QTOF	splash10-0a4i-8983000000-2ae61c86e23080ec254c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 31-Nordehydrolanosterol 10V, Negative-QTOF	splash10-0002-0009000000-2f6aa9af0bd8878fb6c6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 31-Nordehydrolanosterol 20V, Negative-QTOF	splash10-0002-0009000000-2ef2853dbb33ab348333	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 31-Nordehydrolanosterol 40V, Negative-QTOF	splash10-002e-0019000000-d2b617f3eed637ef9185	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB007257

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Not Available

Showing metabocard for 31-Nordehydrolanosterol (HMDB0303011)

MOL for HMDB0303011 (31-Nordehydrolanosterol)

3D MOL for HMDB0303011 (31-Nordehydrolanosterol)

3D SDF for HMDB0303011 (31-Nordehydrolanosterol)

3D-SDF for HMDB0303011 (31-Nordehydrolanosterol)

PDB for HMDB0303011 (31-Nordehydrolanosterol)

3D PDB for HMDB0303011 (31-Nordehydrolanosterol)

SMILES for HMDB0303011 (31-Nordehydrolanosterol)

INCHI for HMDB0303011 (31-Nordehydrolanosterol)

Structure for HMDB0303011 (31-Nordehydrolanosterol)

3D Structure for HMDB0303011 (31-Nordehydrolanosterol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra