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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-09 20:58:00 UTC

Update Date

2022-03-07 03:17:39 UTC

HMDB ID

HMDB0060142

Secondary Accession Numbers

HMDB60142

Metabolite Identification

Common Name

4-Methylzymosterol intermediate 2

Description

4-Methylzymosterol intermediate 2 belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. 4-Methylzymosterol intermediate 2 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 05091313572D          

 29 32  0  0  0  0            999 V2000
    8.7583   -1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6302   -2.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539    1.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347   -1.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411   -1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18  8  2  0  0  0  0
 19  3  1  1  0  0  0
 19  9  1  0  0  0  0
 20  4  1  6  0  0  0
 21 10  1  0  0  0  0
 22 12  1  0  0  0  0
 22 19  1  6  0  0  0
 23 11  1  1  0  0  0
 23 20  1  0  0  0  0
 24 13  1  1  0  0  0
 24 21  1  0  0  0  0
 25 14  1  0  0  0  0
 25 21  2  0  0  0  0
 26 15  1  0  0  0  0
 26 20  1  0  0  0  0
 27  5  1  6  0  0  0
 27 16  1  0  0  0  0
 27 22  1  0  0  0  0
 27 24  1  0  0  0  0
 28  6  1  6  0  0  0
 28 17  1  0  0  0  0
 28 23  1  0  0  0  0
 28 25  1  0  0  0  0
 29 26  2  0  0  0  0
M  END

HMDB0060142
     RDKit          3D
4-Methylzymosterol intermediate 2
 73 76  0  0  0  0  0  0  0  0999 V2000
    7.4567    0.0548   -1.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4080    0.8009   -0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4648    1.8065    0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4357    0.5720    0.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3820   -0.4394    0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0344    0.2799    0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9157   -0.7386    0.1842 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0549   -1.7548    1.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5729   -0.0889    0.3409 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3832    1.1022   -0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4702    0.6554   -1.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4095   -0.3590   -1.0246 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6802    0.2735   -0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5509   -0.4875    0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8946   -1.4775    1.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5480   -0.8171    1.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3864   -0.9413    0.1435 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6055   -2.4023   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0257   -0.3707   -0.0531 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4882   -1.5795   -0.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6297   -0.3930    1.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0364    0.0886    1.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1937    1.3615    0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6875    2.3540    1.0954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7159    1.3403   -0.7944 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6489    0.5371   -1.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3038    0.8657   -0.8537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3908    1.9568   -0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0217    1.7077   -0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5551   -1.0458   -1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2727    0.4519   -2.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4923    0.2611   -1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4079    1.2540    0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1696    2.4506    1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5947    2.4483   -0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4644    1.1494    1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5955   -0.8687   -0.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4334   -1.2788    1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0972    0.9988   -0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8613    0.7179    1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1447   -1.1444   -0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680   -1.3035    2.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140   -2.6977    0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0916   -1.9764    1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5688    0.3322    1.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9618    1.9810    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3026    1.4867   -1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0909    0.2012   -2.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718    1.4917   -2.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5808   -1.1798   -1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4684   -1.6218    1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611   -2.3963    0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973    0.2645    1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1118   -1.2450    2.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5892   -2.7193   -0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2810   -3.0545    0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862   -2.7232   -0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9620   -2.5037   -0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5633   -1.7450   -0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1966   -1.3829   -1.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0144    0.1441    2.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6292   -1.4673    1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2935    0.3062    2.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7808   -0.6245    0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7347    2.3859   -1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3084   -0.1125   -1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1188   -0.0479   -2.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3553    1.2059   -2.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0688    0.6320   -1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8148    2.9265   -0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3530    1.8788    0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0912    1.8431   -2.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3393    2.4197   -0.4578 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  6
 14 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 17  9  1  0
 27 19  1  0
 17 12  1  0
 29 13  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  6
  8 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  1
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  6
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 18 55  1  0
 18 56  1  0
 18 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 25 65  1  6
 26 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  6
 28 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
M  END


  Mrv0541 05091313572D          

 29 32  0  0  0  0            999 V2000
    8.7583   -1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6302   -2.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539    1.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347   -1.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411   -1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18  8  2  0  0  0  0
 19  3  1  1  0  0  0
 19  9  1  0  0  0  0
 20  4  1  6  0  0  0
 21 10  1  0  0  0  0
 22 12  1  0  0  0  0
 22 19  1  6  0  0  0
 23 11  1  1  0  0  0
 23 20  1  0  0  0  0
 24 13  1  1  0  0  0
 24 21  1  0  0  0  0
 25 14  1  0  0  0  0
 25 21  2  0  0  0  0
 26 15  1  0  0  0  0
 26 20  1  0  0  0  0
 27  5  1  6  0  0  0
 27 16  1  0  0  0  0
 27 22  1  0  0  0  0
 27 24  1  0  0  0  0
 28  6  1  6  0  0  0
 28 17  1  0  0  0  0
 28 23  1  0  0  0  0
 28 25  1  0  0  0  0
 29 26  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060142

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)[C@H](C)[C@H]1CC3

> <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/h8,19-20,22-24H,7,9-17H2,1-6H3/t19-,20-,22-,23-,24-,27-,28+/m1/s1

> <INCHI_KEY>
DBPZYKHQDWKORQ-QUKNFXNKSA-N

> <FORMULA>
C28H44O

> <MOLECULAR_WEIGHT>
396.6484

> <EXACT_MASS>
396.33921603

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
49.80424998845331

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,6R,7R,11S,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-one

> <ALOGPS_LOGP>
7.22

> <JCHEM_LOGP>
7.414138804666666

> <ALOGPS_LOGS>
-5.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.826726067146463

> <JCHEM_PKA_STRONGEST_BASIC>
-7.412274411747466

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
124.74629999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.64e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,6R,7R,11S,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0060142
     RDKit          3D
4-Methylzymosterol intermediate 2
 73 76  0  0  0  0  0  0  0  0999 V2000
    7.4567    0.0548   -1.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4080    0.8009   -0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4648    1.8065    0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4357    0.5720    0.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3820   -0.4394    0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0344    0.2799    0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9157   -0.7386    0.1842 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0549   -1.7548    1.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5729   -0.0889    0.3409 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3832    1.1022   -0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4702    0.6554   -1.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4095   -0.3590   -1.0246 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6802    0.2735   -0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5509   -0.4875    0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8946   -1.4775    1.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5480   -0.8171    1.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3864   -0.9413    0.1435 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6055   -2.4023   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0257   -0.3707   -0.0531 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4882   -1.5795   -0.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6297   -0.3930    1.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0364    0.0886    1.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1937    1.3615    0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6875    2.3540    1.0954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7159    1.3403   -0.7944 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6489    0.5371   -1.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3038    0.8657   -0.8537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3908    1.9568   -0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0217    1.7077   -0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5551   -1.0458   -1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2727    0.4519   -2.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4923    0.2611   -1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4079    1.2540    0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1696    2.4506    1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5947    2.4483   -0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4644    1.1494    1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5955   -0.8687   -0.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4334   -1.2788    1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0972    0.9988   -0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8613    0.7179    1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1447   -1.1444   -0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680   -1.3035    2.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140   -2.6977    0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0916   -1.9764    1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5688    0.3322    1.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9618    1.9810    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3026    1.4867   -1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0909    0.2012   -2.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718    1.4917   -2.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5808   -1.1798   -1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4684   -1.6218    1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611   -2.3963    0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973    0.2645    1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1118   -1.2450    2.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5892   -2.7193   -0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2810   -3.0545    0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862   -2.7232   -0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9620   -2.5037   -0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5633   -1.7450   -0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1966   -1.3829   -1.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0144    0.1441    2.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6292   -1.4673    1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2935    0.3062    2.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7808   -0.6245    0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7347    2.3859   -1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3084   -0.1125   -1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1188   -0.0479   -2.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3553    1.2059   -2.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0688    0.6320   -1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8148    2.9265   -0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3530    1.8788    0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0912    1.8431   -2.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3393    2.4197   -0.4578 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  6
 14 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 17  9  1  0
 27 19  1  0
 17 12  1  0
 29 13  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  6
  8 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  1
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  6
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 18 55  1  0
 18 56  1  0
 18 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 25 65  1  6
 26 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  6
 28 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
M  END

HEADER    PROTEIN                                 09-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-MAY-13         0                                  
HETATM    1  C   UNK     0      16.349  -3.280   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.243  -4.917   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.302  -2.907   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.287   3.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.353  -2.485   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.878  -2.275   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.407  -1.269   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.823  -3.490   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.882  -1.480   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.811   2.218   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.397  -0.314   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4   20                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7    8    9                                                       
CONECT    8    7   18                                                       
CONECT    9    7   19                                                       
CONECT   10   11   21                                                       
CONECT   11   10   23                                                       
CONECT   12   13   22                                                       
CONECT   13   12   24                                                       
CONECT   14   16   25                                                       
CONECT   15   17   26                                                       
CONECT   16   14   27                                                       
CONECT   17   15   28                                                       
CONECT   18    1    2    8                                                  
CONECT   19    3    9   22                                                  
CONECT   20    4   23   26                                                  
CONECT   21   10   24   25                                                  
CONECT   22   12   19   27                                                  
CONECT   23   11   20   28                                                  
CONECT   24   13   21   27                                                  
CONECT   25   14   21   28                                                  
CONECT   26   15   20   29                                                  
CONECT   27    5   16   22   24                                             
CONECT   28    6   17   23   25                                             
CONECT   29   26                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0060142
HETATM    1  C1  UNL     1       7.457   0.055  -1.433  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.408   0.801  -0.142  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.465   1.807   0.132  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.436   0.572   0.752  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.382  -0.439   0.466  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.034   0.280   0.477  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.916  -0.739   0.184  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.055  -1.755   1.325  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.573  -0.089   0.341  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.383   1.102  -0.577  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.470   0.655  -1.665  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.409  -0.359  -1.025  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.680   0.273  -0.614  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.551  -0.487   0.081  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.895  -1.477   1.014  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.548  -0.817   1.348  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.386  -0.941   0.143  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.605  -2.402  -0.080  1.00  0.00           C  
HETATM   19  C19 UNL     1      -4.026  -0.371  -0.053  1.00  0.00           C  
HETATM   20  C20 UNL     1      -4.488  -1.579  -0.851  1.00  0.00           C  
HETATM   21  C21 UNL     1      -4.630  -0.393   1.300  1.00  0.00           C  
HETATM   22  C22 UNL     1      -6.036   0.089   1.383  1.00  0.00           C  
HETATM   23  C23 UNL     1      -6.194   1.362   0.603  1.00  0.00           C  
HETATM   24  O1  UNL     1      -6.687   2.354   1.095  1.00  0.00           O  
HETATM   25  C24 UNL     1      -5.716   1.340  -0.794  1.00  0.00           C  
HETATM   26  C25 UNL     1      -6.649   0.537  -1.672  1.00  0.00           C  
HETATM   27  C26 UNL     1      -4.304   0.866  -0.854  1.00  0.00           C  
HETATM   28  C27 UNL     1      -3.391   1.957  -0.346  1.00  0.00           C  
HETATM   29  C28 UNL     1      -2.022   1.708  -0.946  1.00  0.00           C  
HETATM   30  H1  UNL     1       7.555  -1.046  -1.259  1.00  0.00           H  
HETATM   31  H2  UNL     1       8.273   0.452  -2.050  1.00  0.00           H  
HETATM   32  H3  UNL     1       6.492   0.261  -1.973  1.00  0.00           H  
HETATM   33  H4  UNL     1       9.408   1.254   0.321  1.00  0.00           H  
HETATM   34  H5  UNL     1       8.170   2.451   1.003  1.00  0.00           H  
HETATM   35  H6  UNL     1       8.595   2.448  -0.778  1.00  0.00           H  
HETATM   36  H7  UNL     1       6.464   1.149   1.663  1.00  0.00           H  
HETATM   37  H8  UNL     1       5.596  -0.869  -0.533  1.00  0.00           H  
HETATM   38  H9  UNL     1       5.433  -1.279   1.172  1.00  0.00           H  
HETATM   39  H10 UNL     1       4.097   0.999  -0.363  1.00  0.00           H  
HETATM   40  H11 UNL     1       3.861   0.718   1.457  1.00  0.00           H  
HETATM   41  H12 UNL     1       3.145  -1.144  -0.796  1.00  0.00           H  
HETATM   42  H13 UNL     1       3.668  -1.304   2.165  1.00  0.00           H  
HETATM   43  H14 UNL     1       3.514  -2.698   1.000  1.00  0.00           H  
HETATM   44  H15 UNL     1       2.092  -1.976   1.818  1.00  0.00           H  
HETATM   45  H16 UNL     1       1.569   0.332   1.391  1.00  0.00           H  
HETATM   46  H17 UNL     1       0.962   1.981   0.001  1.00  0.00           H  
HETATM   47  H18 UNL     1       2.303   1.487  -1.026  1.00  0.00           H  
HETATM   48  H19 UNL     1       1.091   0.201  -2.486  1.00  0.00           H  
HETATM   49  H20 UNL     1      -0.072   1.492  -2.133  1.00  0.00           H  
HETATM   50  H21 UNL     1      -0.581  -1.180  -1.771  1.00  0.00           H  
HETATM   51  H22 UNL     1      -2.468  -1.622   1.930  1.00  0.00           H  
HETATM   52  H23 UNL     1      -1.761  -2.396   0.430  1.00  0.00           H  
HETATM   53  H24 UNL     1      -0.797   0.265   1.538  1.00  0.00           H  
HETATM   54  H25 UNL     1      -0.112  -1.245   2.247  1.00  0.00           H  
HETATM   55  H26 UNL     1       1.589  -2.719  -0.394  1.00  0.00           H  
HETATM   56  H27 UNL     1       0.281  -3.055   0.765  1.00  0.00           H  
HETATM   57  H28 UNL     1      -0.086  -2.723  -0.924  1.00  0.00           H  
HETATM   58  H29 UNL     1      -3.962  -2.504  -0.520  1.00  0.00           H  
HETATM   59  H30 UNL     1      -5.563  -1.745  -0.807  1.00  0.00           H  
HETATM   60  H31 UNL     1      -4.197  -1.383  -1.912  1.00  0.00           H  
HETATM   61  H32 UNL     1      -4.014   0.144   2.059  1.00  0.00           H  
HETATM   62  H33 UNL     1      -4.629  -1.467   1.651  1.00  0.00           H  
HETATM   63  H34 UNL     1      -6.294   0.306   2.420  1.00  0.00           H  
HETATM   64  H35 UNL     1      -6.781  -0.625   0.986  1.00  0.00           H  
HETATM   65  H36 UNL     1      -5.735   2.386  -1.178  1.00  0.00           H  
HETATM   66  H37 UNL     1      -7.308  -0.112  -1.025  1.00  0.00           H  
HETATM   67  H38 UNL     1      -6.119  -0.048  -2.442  1.00  0.00           H  
HETATM   68  H39 UNL     1      -7.355   1.206  -2.207  1.00  0.00           H  
HETATM   69  H40 UNL     1      -4.069   0.632  -1.920  1.00  0.00           H  
HETATM   70  H41 UNL     1      -3.815   2.927  -0.677  1.00  0.00           H  
HETATM   71  H42 UNL     1      -3.353   1.879   0.759  1.00  0.00           H  
HETATM   72  H43 UNL     1      -2.091   1.843  -2.044  1.00  0.00           H  
HETATM   73  H44 UNL     1      -1.339   2.420  -0.458  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   17   45
CONECT   10   11   46   47
CONECT   11   12   48   49
CONECT   12   13   17   50
CONECT   13   14   14   29
CONECT   14   15   19
CONECT   15   16   51   52
CONECT   16   17   53   54
CONECT   17   18
CONECT   18   55   56   57
CONECT   19   20   21   27
CONECT   20   58   59   60
CONECT   21   22   61   62
CONECT   22   23   63   64
CONECT   23   24   24   25
CONECT   25   26   27   65
CONECT   26   66   67   68
CONECT   27   28   69
CONECT   28   29   70   71
CONECT   29   72   73
END

HMDB0060142
     RDKit          3D
4-Methylzymosterol intermediate 2
 73 76  0  0  0  0  0  0  0  0999 V2000
    7.4567    0.0548   -1.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4080    0.8009   -0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4648    1.8065    0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4357    0.5720    0.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3820   -0.4394    0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0344    0.2799    0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9157   -0.7386    0.1842 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0549   -1.7548    1.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5729   -0.0889    0.3409 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3832    1.1022   -0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4702    0.6554   -1.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4095   -0.3590   -1.0246 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6802    0.2735   -0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5509   -0.4875    0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8946   -1.4775    1.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5480   -0.8171    1.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3864   -0.9413    0.1435 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6055   -2.4023   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0257   -0.3707   -0.0531 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4882   -1.5795   -0.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6297   -0.3930    1.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0364    0.0886    1.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1937    1.3615    0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6875    2.3540    1.0954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7159    1.3403   -0.7944 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6489    0.5371   -1.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3038    0.8657   -0.8537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3908    1.9568   -0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0217    1.7077   -0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5551   -1.0458   -1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2727    0.4519   -2.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4923    0.2611   -1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4079    1.2540    0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1696    2.4506    1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5947    2.4483   -0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4644    1.1494    1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5955   -0.8687   -0.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4334   -1.2788    1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0972    0.9988   -0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8613    0.7179    1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1447   -1.1444   -0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680   -1.3035    2.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140   -2.6977    0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0916   -1.9764    1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5688    0.3322    1.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9618    1.9810    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3026    1.4867   -1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0909    0.2012   -2.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718    1.4917   -2.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5808   -1.1798   -1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4684   -1.6218    1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611   -2.3963    0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973    0.2645    1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1118   -1.2450    2.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5892   -2.7193   -0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2810   -3.0545    0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862   -2.7232   -0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9620   -2.5037   -0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5633   -1.7450   -0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1966   -1.3829   -1.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0144    0.1441    2.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6292   -1.4673    1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2935    0.3062    2.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7808   -0.6245    0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7347    2.3859   -1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3084   -0.1125   -1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1188   -0.0479   -2.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3553    1.2059   -2.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0688    0.6320   -1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8148    2.9265   -0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3530    1.8788    0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0912    1.8431   -2.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3393    2.4197   -0.4578 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  6
 14 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 17  9  1  0
 27 19  1  0
 17 12  1  0
 29 13  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  6
  8 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  1
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  6
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 18 55  1  0
 18 56  1  0
 18 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 25 65  1  6
 26 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  6
 28 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Methylzymosterol intermediic acid 2	Generator

Chemical Formula

C₂₈H₄₄O

Average Molecular Weight

396.6484

Monoisotopic Molecular Weight

396.33921603

IUPAC Name

(2S,6R,7R,11S,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-one

Traditional Name

(2S,6R,7R,11S,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-one

CAS Registry Number

Not Available

SMILES

C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)[C@H](C)[C@H]1CC3

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/h8,19-20,22-24H,7,9-17H2,1-6H3/t19-,20-,22-,23-,24-,27-,28+/m1/s1

InChI Key

DBPZYKHQDWKORQ-QUKNFXNKSA-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-oxo-5-beta-steroid
Oxosteroid
3-oxosteroid
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0060142)

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
Water Solubility	0.00056 g/L	ALOGPS
logP	7.22	ALOGPS
logP	7.41	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	19.83	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	124.75 m³·mol⁻¹	ChemAxon
Polarizability	49.8 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
DarkChem	[M+H]+	200.247	31661259
DarkChem	[M-H]-	196.423	31661259
DeepCCS	[M-2H]-	235.345	30932474
DeepCCS	[M+Na]+	210.155	30932474
AllCCS	[M+H]+	206.1	32859911
AllCCS	[M+H-H2O]+	203.9	32859911
AllCCS	[M+NH4]+	208.1	32859911
AllCCS	[M+Na]+	208.6	32859911
AllCCS	[M-H]-	208.9	32859911
AllCCS	[M+Na-2H]-	210.4	32859911
AllCCS	[M+HCOO]-	212.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Methylzymosterol intermediate 2	C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)[C@H](C)[C@H]1CC3	3024.2	Standard polar	33892256
4-Methylzymosterol intermediate 2	C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)[C@H](C)[C@H]1CC3	3146.8	Standard non polar	33892256
4-Methylzymosterol intermediate 2	C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)[C@H](C)[C@H]1CC3	3236.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Methylzymosterol intermediate 2,1TMS,isomer #1	CC(C)=CCC[C@@H](C)[C@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CCC(O[Si](C)(C)C)=C(C)[C@H]1CC3	3260.6	Semi standard non polar	33892256
4-Methylzymosterol intermediate 2,1TMS,isomer #1	CC(C)=CCC[C@@H](C)[C@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CCC(O[Si](C)(C)C)=C(C)[C@H]1CC3	3182.6	Standard non polar	33892256
4-Methylzymosterol intermediate 2,1TMS,isomer #1	CC(C)=CCC[C@@H](C)[C@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CCC(O[Si](C)(C)C)=C(C)[C@H]1CC3	3475.0	Standard polar	33892256
4-Methylzymosterol intermediate 2,1TMS,isomer #2	CC(C)=CCC[C@@H](C)[C@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C)[C@H](C)[C@H]1CC3	3195.8	Semi standard non polar	33892256
4-Methylzymosterol intermediate 2,1TMS,isomer #2	CC(C)=CCC[C@@H](C)[C@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C)[C@H](C)[C@H]1CC3	3106.0	Standard non polar	33892256
4-Methylzymosterol intermediate 2,1TMS,isomer #2	CC(C)=CCC[C@@H](C)[C@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C)[C@H](C)[C@H]1CC3	3473.1	Standard polar	33892256
4-Methylzymosterol intermediate 2,1TBDMS,isomer #1	CC(C)=CCC[C@@H](C)[C@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CCC(O[Si](C)(C)C(C)(C)C)=C(C)[C@H]1CC3	3490.2	Semi standard non polar	33892256
4-Methylzymosterol intermediate 2,1TBDMS,isomer #1	CC(C)=CCC[C@@H](C)[C@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CCC(O[Si](C)(C)C(C)(C)C)=C(C)[C@H]1CC3	3410.5	Standard non polar	33892256
4-Methylzymosterol intermediate 2,1TBDMS,isomer #1	CC(C)=CCC[C@@H](C)[C@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CCC(O[Si](C)(C)C(C)(C)C)=C(C)[C@H]1CC3	3600.5	Standard polar	33892256
4-Methylzymosterol intermediate 2,1TBDMS,isomer #2	CC(C)=CCC[C@@H](C)[C@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]1CC3	3445.7	Semi standard non polar	33892256
4-Methylzymosterol intermediate 2,1TBDMS,isomer #2	CC(C)=CCC[C@@H](C)[C@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]1CC3	3256.7	Standard non polar	33892256
4-Methylzymosterol intermediate 2,1TBDMS,isomer #2	CC(C)=CCC[C@@H](C)[C@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]1CC3	3595.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methylzymosterol intermediate 2 GC-MS (Non-derivatized) - 70eV, Positive	splash10-02au-2019000000-5173500b11e18ce35b3b	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methylzymosterol intermediate 2 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylzymosterol intermediate 2 10V, Positive-QTOF	splash10-0002-0009000000-1225e33fc8dbc85e29fd	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylzymosterol intermediate 2 20V, Positive-QTOF	splash10-0174-2009000000-71b5c36c965fb209ee16	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylzymosterol intermediate 2 40V, Positive-QTOF	splash10-0ap0-2119000000-e1899d14bd1d0142d0f1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylzymosterol intermediate 2 10V, Negative-QTOF	splash10-0002-0009000000-133fa32ff7ba267c45fd	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylzymosterol intermediate 2 20V, Negative-QTOF	splash10-0002-0009000000-61f0749dd8a63d07401e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylzymosterol intermediate 2 40V, Negative-QTOF	splash10-02di-3009000000-3b2e5d918411006b6e76	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylzymosterol intermediate 2 10V, Positive-QTOF	splash10-002b-0019000000-ac17048ab5dbf2285806	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylzymosterol intermediate 2 20V, Positive-QTOF	splash10-0ap0-3259000000-e97d8860c45e22b2a89d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylzymosterol intermediate 2 40V, Positive-QTOF	splash10-0a4i-6951000000-99c4649de525703330a7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylzymosterol intermediate 2 10V, Negative-QTOF	splash10-0002-0009000000-2f6aa9af0bd8878fb6c6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylzymosterol intermediate 2 20V, Negative-QTOF	splash10-0002-0009000000-2f6aa9af0bd8878fb6c6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylzymosterol intermediate 2 40V, Negative-QTOF	splash10-0007-0009000000-3e9131f464f27a3024a5	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

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

Not Available

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

131769846

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

Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]
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 ]
Dietschy JM, Turley SD: Thematic review series: brain Lipids. Cholesterol metabolism in the central nervous system during early development and in the mature animal. J Lipid Res. 2004 Aug;45(8):1375-97. [PubMed:15254070 ]
O'Byrne SM, Blaner WS: Retinol and retinyl esters: biochemistry and physiology. J Lipid Res. 2013 Jul;54(7):1731-43. doi: 10.1194/jlr.R037648. Epub 2013 Apr 26. [PubMed:23625372 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
Linda T. Welson (2006). Triglycerides and Cholesterol Research. Nova Science Publishers Inc..

Showing metabocard for 4-Methylzymosterol intermediate 2 (HMDB0060142)

MOL for HMDB0060142 (4-Methylzymosterol intermediate 2)

3D MOL for HMDB0060142 (4-Methylzymosterol intermediate 2)

3D SDF for HMDB0060142 (4-Methylzymosterol intermediate 2)

3D-SDF for HMDB0060142 (4-Methylzymosterol intermediate 2)

PDB for HMDB0060142 (4-Methylzymosterol intermediate 2)

3D PDB for HMDB0060142 (4-Methylzymosterol intermediate 2)

SMILES for HMDB0060142 (4-Methylzymosterol intermediate 2)

INCHI for HMDB0060142 (4-Methylzymosterol intermediate 2)

Structure for HMDB0060142 (4-Methylzymosterol intermediate 2)

3D Structure for HMDB0060142 (4-Methylzymosterol intermediate 2)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra