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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-21 06:09:55 UTC

Update Date

2022-03-07 03:17:53 UTC

HMDB ID

HMDB0062378

Secondary Accession Numbers

HMDB62378

Metabolite Identification

Common Name

4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8,24-dien-3beta-ol

Description

4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8,24-dien-3beta-ol is also known as 32-Ketolanosterol. 4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8,24-dien-3beta-ol is considered to be practically insoluble (in water) and basic. 4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8,24-dien-3beta-ol is a sterol lipid molecule

Structure

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

LMST01010222
  Mrv1652301171922172D          

 35 38  0  0  0  0            999 V2000
    9.1243    7.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1196    8.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3964    8.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4035    7.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8508    8.4625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8478    7.6266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2945    7.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2974    8.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5756    8.8805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8243    9.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5666    9.6931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2864   10.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5767   10.5126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9914    9.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6993   10.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4043    9.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8469    6.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6846    7.2050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6846    6.3739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4035    5.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1243    6.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703    7.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2559    7.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2559    6.3802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9703    5.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6846    8.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5416    5.9677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2884    9.1960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9298   10.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6846    5.5489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1200   10.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4015    8.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578    5.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3827    5.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6437    6.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  5  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  6  7  1  0  0  0  0
  5 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  6 17  1  6  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  1  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 19  1  0  0  0  0
 18 26  1  1  0  0  0
 24 27  1  1  0  0  0
  9 28  1  6  0  0  0
 11 29  1  6  0  0  0
 19 30  1  6  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 25 33  1  0  0  0  0
 25 34  1  0  0  0  0
 17 35  2  0  0  0  0
M  END

HMDB0062378
     RDKit          3D
4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8,24-dien-3beta-ol
 80 83  0  0  0  0  0  0  0  0999 V2000
    8.4013   -0.3013   -1.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9993    0.0937   -0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0719    0.2762   -2.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6106    0.2714    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2016    0.6705    0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6275   -0.4166    1.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1973   -0.1500    1.9570 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1694    1.1422    2.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3495   -0.1354    0.7358 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4681   -1.4953    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0590   -1.9160   -0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3227   -0.6348   -0.2874 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6831    0.1636   -1.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276   -0.0657   -2.5032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1283   -0.7192   -0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7573    0.4378    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9283    1.6320    0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3631    1.3891    1.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8761    0.0035    0.9965 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3957   -0.8209    2.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2564    0.4638    0.1437 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7038    0.1015    1.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6979    1.9036   -0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8278    1.9852   -1.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8438    0.9056   -1.0019 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6831    1.0509    0.1275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2457   -0.4726   -1.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8893   -1.3337   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5408   -1.0764   -2.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7421   -0.3760   -0.9806 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0783   -1.7017   -1.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9389   -1.9456   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3966   -0.9239   -2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9673    0.6256   -1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8192   -0.8622   -0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7853    1.3209   -2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5342   -0.1057   -2.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1415   -0.3274   -1.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    0.1200    1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6789    0.7979   -0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2811    1.6290    1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7571   -1.3783    1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788   -0.4721    2.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8736   -0.9645    2.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3332    2.0347    2.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2877    1.2862    3.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0463    1.0912    3.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6757    0.6906    0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0333   -1.3421   -0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9350   -2.2451    0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599   -2.6962    0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0475   -2.3846   -1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4526    0.9082   -1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5440    2.3519    0.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7344    2.1869   -0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330    2.1035    0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2280    1.6539    2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702   -1.7409    2.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6932   -1.0009    1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4577   -0.2427    3.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898    0.3443    2.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5713    0.7302    1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9703   -0.9353    1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039    2.4363    0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5486    1.0416   -1.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3174    1.7718   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3688   -2.2400    0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1980   -0.6985    0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8814   -1.6738   -0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6108   -2.1757   -2.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7697   -0.7782   -3.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5408   -0.7048   -2.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4678    0.2162   -1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
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  6  7  1  0
  7  8  1  0
  7  9  1  0
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 19  9  1  0
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 29 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  6
 31 77  1  0
 31 78  1  0
 32 79  1  0
 32 80  1  0
M  END

LMST01010222
  Mrv1652301171922172D          

 35 38  0  0  0  0            999 V2000
    9.1243    7.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1196    8.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3964    8.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4035    7.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8508    8.4625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8478    7.6266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2945    7.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2974    8.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5756    8.8805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8243    9.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5666    9.6931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2864   10.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5767   10.5126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6993   10.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6846    5.5489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1200   10.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4015    8.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3827    5.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6437    6.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  6  7  1  0  0  0  0
  5 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  6 17  1  6  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  1  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 19  1  0  0  0  0
 18 26  1  1  0  0  0
 24 27  1  1  0  0  0
  9 28  1  6  0  0  0
 11 29  1  6  0  0  0
 19 30  1  6  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 25 33  1  0  0  0  0
 25 34  1  0  0  0  0
 17 35  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062378

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O2/c1-20(2)9-8-10-21(3)22-14-18-30(19-31)24-11-12-25-27(4,5)26(32)15-16-28(25,6)23(24)13-17-29(22,30)7/h9,19,21-22,25-26,32H,8,10-18H2,1-7H3/t21-,22-,25+,26+,28-,29-,30-/m1/s1

> <INCHI_KEY>
PGGIMLIQOHYFIS-PUXRVUTHSA-N

> <FORMULA>
C30H48O2

> <MOLECULAR_WEIGHT>
440.712

> <EXACT_MASS>
440.365430786

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
55.0940160436578

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,7R,11S,14R,15R)-5-hydroxy-2,6,6,15-tetramethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-11-carbaldehyde

> <ALOGPS_LOGP>
6.74

> <JCHEM_LOGP>
6.739748867666669

> <ALOGPS_LOGS>
-5.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.55378682543879

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8069734690904998

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
135.3365

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,7R,11S,14R,15R)-5-hydroxy-2,6,6,15-tetramethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-11-carbaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0062378
     RDKit          3D
4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8,24-dien-3beta-ol
 80 83  0  0  0  0  0  0  0  0999 V2000
    8.4013   -0.3013   -1.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9993    0.0937   -0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0719    0.2762   -2.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6106    0.2714    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2016    0.6705    0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6275   -0.4166    1.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1973   -0.1500    1.9570 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1694    1.1422    2.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3495   -0.1354    0.7358 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4681   -1.4953    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0590   -1.9160   -0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3227   -0.6348   -0.2874 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6831    0.1636   -1.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276   -0.0657   -2.5032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1283   -0.7192   -0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7573    0.4378    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9283    1.6320    0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3631    1.3891    1.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8761    0.0035    0.9965 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3957   -0.8209    2.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2564    0.4638    0.1437 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7038    0.1015    1.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6979    1.9036   -0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8278    1.9852   -1.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8438    0.9056   -1.0019 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6831    1.0509    0.1275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2457   -0.4726   -1.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8893   -1.3337   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5408   -1.0764   -2.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7421   -0.3760   -0.9806 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0783   -1.7017   -1.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9389   -1.9456   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3966   -0.9239   -2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9673    0.6256   -1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8192   -0.8622   -0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7853    1.3209   -2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5342   -0.1057   -2.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1415   -0.3274   -1.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    0.1200    1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6789    0.7979   -0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2811    1.6290    1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7571   -1.3783    1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788   -0.4721    2.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8736   -0.9645    2.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3332    2.0347    2.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2877    1.2862    3.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0463    1.0912    3.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6757    0.6906    0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0333   -1.3421   -0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9350   -2.2451    0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599   -2.6962    0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0475   -2.3846   -1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4526    0.9082   -1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5440    2.3519    0.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7344    2.1869   -0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330    2.1035    0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2280    1.6539    2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702   -1.7409    2.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6932   -1.0009    1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4577   -0.2427    3.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898    0.3443    2.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5713    0.7302    1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9703   -0.9353    1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039    2.4363    0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8332    2.4564   -0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3573    2.9624   -0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4958    2.0354   -2.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5486    1.0416   -1.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3174    1.7718   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3688   -2.2400    0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1980   -0.6985    0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8814   -1.6738   -0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6108   -2.1757   -2.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7697   -0.7782   -3.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5408   -0.7048   -2.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4678    0.2162   -1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6665   -1.8699   -2.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7879   -2.5718   -1.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2561   -2.3497    0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2703   -2.7410   -0.6404 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  6
 13 14  2  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 16 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 19  9  1  0
 30 21  1  0
 19 12  1  0
 32 15  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  1
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  6
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 13 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  6
 26 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  6
 31 77  1  0
 31 78  1  0
 32 79  1  0
 32 80  1  0
M  END

HEADER    PROTEIN                                 17-JAN-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: LMST01010222                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JAN-19         0                                  
HETATM    1  C   UNK     0      17.032  13.449   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.023  16.568   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.673  15.781   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.687  14.222   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.388  15.797   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.383  14.236   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.083  14.227   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.089  15.787   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.741  16.577   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.339  17.458   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.724  18.094   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.068  18.856   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0      19.743  19.624   0.000  0.00  0.00           H+0
HETATM   14  C   UNK     0      22.384  18.090   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.705  18.847   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.021  18.081   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.381  12.720   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.345  13.449   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.345  11.898   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.687  11.125   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.032  11.898   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.011  14.219   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.678  13.449   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.678  11.910   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.011  11.140   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.345  14.989   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.344  11.140   0.000  0.00  0.00           O+0
HETATM   28  H   UNK     0      21.072  17.166   0.000  0.00  0.00           H+0
HETATM   29  C   UNK     0      18.536  18.841   0.000  0.00  0.00           C+0
HETATM   30  H   UNK     0      14.345  10.358   0.000  0.00  0.00           H+0
HETATM   31  C   UNK     0      26.357  18.847   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      25.016  16.542   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.241   9.806   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.781   9.806   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      19.868  12.322   0.000  0.00  0.00           O+0
CONECT    1    4    6   21                                                  
CONECT    2    5    3                                                       
CONECT    3    2    4                                                       
CONECT    4    1    3   18                                                  
CONECT    5    2    6    9   10                                             
CONECT    6    1    5    7   17                                             
CONECT    7    8    6                                                       
CONECT    8    7    9                                                       
CONECT    9    8    5   11   28                                             
CONECT   10    5                                                            
CONECT   11    9   12   13   29                                             
CONECT   12   11   14                                                       
CONECT   13   11                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   31   32                                                  
CONECT   17    6   35                                                       
CONECT   18    4   19   22   26                                             
CONECT   19   18   20   25   30                                             
CONECT   20   19   21                                                       
CONECT   21   20    1                                                       
CONECT   22   18   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   19   33   34                                             
CONECT   26   18                                                            
CONECT   27   24                                                            
CONECT   28    9                                                            
CONECT   29   11                                                            
CONECT   30   19                                                            
CONECT   31   16                                                            
CONECT   32   16                                                            
CONECT   33   25                                                            
CONECT   34   25                                                            
CONECT   35   17                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0062378
HETATM    1  C1  UNL     1       8.401  -0.301  -1.175  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.999   0.094  -0.889  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.072   0.276  -2.048  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.611   0.271   0.363  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.202   0.670   0.685  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.628  -0.417   1.548  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.197  -0.150   1.957  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.169   1.142   2.732  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.350  -0.135   0.736  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.468  -1.495   0.061  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.059  -1.916  -0.314  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.323  -0.635  -0.287  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.683   0.164  -1.484  1.00  0.00           C  
HETATM   14  O1  UNL     1       0.028  -0.066  -2.503  1.00  0.00           O  
HETATM   15  C14 UNL     1      -1.128  -0.719  -0.120  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.757   0.438   0.122  1.00  0.00           C  
HETATM   17  C16 UNL     1      -0.928   1.632   0.356  1.00  0.00           C  
HETATM   18  C17 UNL     1       0.363   1.389   1.057  1.00  0.00           C  
HETATM   19  C18 UNL     1       0.876   0.003   0.997  1.00  0.00           C  
HETATM   20  C19 UNL     1       0.396  -0.821   2.161  1.00  0.00           C  
HETATM   21  C20 UNL     1      -3.256   0.464   0.144  1.00  0.00           C  
HETATM   22  C21 UNL     1      -3.704   0.101   1.497  1.00  0.00           C  
HETATM   23  C22 UNL     1      -3.698   1.904  -0.144  1.00  0.00           C  
HETATM   24  C23 UNL     1      -4.828   1.985  -1.105  1.00  0.00           C  
HETATM   25  C24 UNL     1      -5.844   0.906  -1.002  1.00  0.00           C  
HETATM   26  O2  UNL     1      -6.683   1.051   0.128  1.00  0.00           O  
HETATM   27  C25 UNL     1      -5.246  -0.473  -1.069  1.00  0.00           C  
HETATM   28  C26 UNL     1      -5.889  -1.334  -0.060  1.00  0.00           C  
HETATM   29  C27 UNL     1      -5.541  -1.076  -2.451  1.00  0.00           C  
HETATM   30  C28 UNL     1      -3.742  -0.376  -0.981  1.00  0.00           C  
HETATM   31  C29 UNL     1      -3.078  -1.702  -1.138  1.00  0.00           C  
HETATM   32  C30 UNL     1      -1.939  -1.946  -0.195  1.00  0.00           C  
HETATM   33  H1  UNL     1       8.397  -0.924  -2.111  1.00  0.00           H  
HETATM   34  H2  UNL     1       8.967   0.626  -1.399  1.00  0.00           H  
HETATM   35  H3  UNL     1       8.819  -0.862  -0.313  1.00  0.00           H  
HETATM   36  H4  UNL     1       5.785   1.321  -2.208  1.00  0.00           H  
HETATM   37  H5  UNL     1       6.534  -0.106  -2.980  1.00  0.00           H  
HETATM   38  H6  UNL     1       5.141  -0.327  -1.915  1.00  0.00           H  
HETATM   39  H7  UNL     1       7.341   0.120   1.150  1.00  0.00           H  
HETATM   40  H8  UNL     1       4.679   0.798  -0.280  1.00  0.00           H  
HETATM   41  H9  UNL     1       5.281   1.629   1.244  1.00  0.00           H  
HETATM   42  H10 UNL     1       4.757  -1.378   1.012  1.00  0.00           H  
HETATM   43  H11 UNL     1       5.279  -0.472   2.460  1.00  0.00           H  
HETATM   44  H12 UNL     1       2.874  -0.965   2.619  1.00  0.00           H  
HETATM   45  H13 UNL     1       3.333   2.035   2.121  1.00  0.00           H  
HETATM   46  H14 UNL     1       2.288   1.286   3.351  1.00  0.00           H  
HETATM   47  H15 UNL     1       4.046   1.091   3.443  1.00  0.00           H  
HETATM   48  H16 UNL     1       2.676   0.691   0.085  1.00  0.00           H  
HETATM   49  H17 UNL     1       3.033  -1.342  -0.872  1.00  0.00           H  
HETATM   50  H18 UNL     1       2.935  -2.245   0.735  1.00  0.00           H  
HETATM   51  H19 UNL     1       0.660  -2.696   0.361  1.00  0.00           H  
HETATM   52  H20 UNL     1       1.048  -2.385  -1.340  1.00  0.00           H  
HETATM   53  H21 UNL     1       1.453   0.908  -1.530  1.00  0.00           H  
HETATM   54  H22 UNL     1      -1.544   2.352   0.955  1.00  0.00           H  
HETATM   55  H23 UNL     1      -0.734   2.187  -0.609  1.00  0.00           H  
HETATM   56  H24 UNL     1       1.133   2.103   0.686  1.00  0.00           H  
HETATM   57  H25 UNL     1       0.228   1.654   2.139  1.00  0.00           H  
HETATM   58  H26 UNL     1       0.970  -1.741   2.309  1.00  0.00           H  
HETATM   59  H27 UNL     1      -0.693  -1.001   1.996  1.00  0.00           H  
HETATM   60  H28 UNL     1       0.458  -0.243   3.106  1.00  0.00           H  
HETATM   61  H29 UNL     1      -2.890   0.344   2.245  1.00  0.00           H  
HETATM   62  H30 UNL     1      -4.571   0.730   1.856  1.00  0.00           H  
HETATM   63  H31 UNL     1      -3.970  -0.935   1.679  1.00  0.00           H  
HETATM   64  H32 UNL     1      -3.904   2.436   0.813  1.00  0.00           H  
HETATM   65  H33 UNL     1      -2.833   2.456  -0.618  1.00  0.00           H  
HETATM   66  H34 UNL     1      -5.357   2.962  -0.936  1.00  0.00           H  
HETATM   67  H35 UNL     1      -4.496   2.035  -2.176  1.00  0.00           H  
HETATM   68  H36 UNL     1      -6.549   1.042  -1.875  1.00  0.00           H  
HETATM   69  H37 UNL     1      -7.317   1.772  -0.017  1.00  0.00           H  
HETATM   70  H38 UNL     1      -5.369  -2.240   0.234  1.00  0.00           H  
HETATM   71  H39 UNL     1      -6.198  -0.698   0.822  1.00  0.00           H  
HETATM   72  H40 UNL     1      -6.881  -1.674  -0.486  1.00  0.00           H  
HETATM   73  H41 UNL     1      -5.611  -2.176  -2.397  1.00  0.00           H  
HETATM   74  H42 UNL     1      -4.770  -0.778  -3.180  1.00  0.00           H  
HETATM   75  H43 UNL     1      -6.541  -0.705  -2.792  1.00  0.00           H  
HETATM   76  H44 UNL     1      -3.468   0.216  -1.912  1.00  0.00           H  
HETATM   77  H45 UNL     1      -2.667  -1.870  -2.178  1.00  0.00           H  
HETATM   78  H46 UNL     1      -3.788  -2.572  -1.006  1.00  0.00           H  
HETATM   79  H47 UNL     1      -2.256  -2.350   0.777  1.00  0.00           H  
HETATM   80  H48 UNL     1      -1.270  -2.741  -0.640  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    4    4
CONECT    3   36   37   38
CONECT    4    5   39
CONECT    5    6   40   41
CONECT    6    7   42   43
CONECT    7    8    9   44
CONECT    8   45   46   47
CONECT    9   10   19   48
CONECT   10   11   49   50
CONECT   11   12   51   52
CONECT   12   13   15   19
CONECT   13   14   14   53
CONECT   15   16   16   32
CONECT   16   17   21
CONECT   17   18   54   55
CONECT   18   19   56   57
CONECT   19   20
CONECT   20   58   59   60
CONECT   21   22   23   30
CONECT   22   61   62   63
CONECT   23   24   64   65
CONECT   24   25   66   67
CONECT   25   26   27   68
CONECT   26   69
CONECT   27   28   29   30
CONECT   28   70   71   72
CONECT   29   73   74   75
CONECT   30   31   76
CONECT   31   32   77   78
CONECT   32   79   80
END

HMDB0062378
     RDKit          3D
4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8,24-dien-3beta-ol
 80 83  0  0  0  0  0  0  0  0999 V2000
    8.4013   -0.3013   -1.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9993    0.0937   -0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0719    0.2762   -2.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6106    0.2714    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2016    0.6705    0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6275   -0.4166    1.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1973   -0.1500    1.9570 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1694    1.1422    2.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3495   -0.1354    0.7358 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4681   -1.4953    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0590   -1.9160   -0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3227   -0.6348   -0.2874 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6831    0.1636   -1.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276   -0.0657   -2.5032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1283   -0.7192   -0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7573    0.4378    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9283    1.6320    0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3631    1.3891    1.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8761    0.0035    0.9965 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3957   -0.8209    2.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2564    0.4638    0.1437 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7038    0.1015    1.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6979    1.9036   -0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8278    1.9852   -1.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8438    0.9056   -1.0019 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6831    1.0509    0.1275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2457   -0.4726   -1.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8893   -1.3337   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5408   -1.0764   -2.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7421   -0.3760   -0.9806 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0783   -1.7017   -1.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9389   -1.9456   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3966   -0.9239   -2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9673    0.6256   -1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8192   -0.8622   -0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7853    1.3209   -2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5342   -0.1057   -2.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1415   -0.3274   -1.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    0.1200    1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6789    0.7979   -0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2811    1.6290    1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7571   -1.3783    1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788   -0.4721    2.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8736   -0.9645    2.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3332    2.0347    2.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2877    1.2862    3.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0463    1.0912    3.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6757    0.6906    0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0333   -1.3421   -0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9350   -2.2451    0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599   -2.6962    0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0475   -2.3846   -1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4526    0.9082   -1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5440    2.3519    0.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7344    2.1869   -0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330    2.1035    0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2280    1.6539    2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702   -1.7409    2.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6932   -1.0009    1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4577   -0.2427    3.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898    0.3443    2.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5713    0.7302    1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9703   -0.9353    1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039    2.4363    0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8332    2.4564   -0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3573    2.9624   -0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4958    2.0354   -2.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5486    1.0416   -1.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3174    1.7718   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3688   -2.2400    0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1980   -0.6985    0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8814   -1.6738   -0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6108   -2.1757   -2.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7697   -0.7782   -3.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5408   -0.7048   -2.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4678    0.2162   -1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6665   -1.8699   -2.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7879   -2.5718   -1.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2561   -2.3497    0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2703   -2.7410   -0.6404 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  6
 13 14  2  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 16 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 19  9  1  0
 30 21  1  0
 19 12  1  0
 32 15  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  1
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  6
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 13 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  6
 26 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  6
 31 77  1  0
 31 78  1  0
 32 79  1  0
 32 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4,4-Dimethyl-14a-formyl-5a-cholesta-8,24-dien-3b-ol	Generator
4,4-Dimethyl-14α-formyl-5α-cholesta-8,24-dien-3β-ol	Generator
32-Ketolanosterol	HMDB

Chemical Formula

C₃₀H₄₈O₂

Average Molecular Weight

440.712

Monoisotopic Molecular Weight

440.365430786

IUPAC Name

(2S,5S,7R,11S,14R,15R)-5-hydroxy-2,6,6,15-tetramethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-11-carbaldehyde

Traditional Name

(2S,5S,7R,11S,14R,15R)-5-hydroxy-2,6,6,15-tetramethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-11-carbaldehyde

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C30H48O2/c1-20(2)9-8-10-21(3)22-14-18-30(19-31)24-11-12-25-27(4,5)26(32)15-16-28(25,6)23(24)13-17-29(22,30)7/h9,19,21-22,25-26,32H,8,10-18H2,1-7H3/t21-,22-,25+,26+,28-,29-,30-/m1/s1

InChI Key

PGGIMLIQOHYFIS-PUXRVUTHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
3-beta-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
Steroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Cholesterol and derivatives (LMST01010222 )

Ontology

Not Available

Not Available

Not Available

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	0.0012 g/l	ALOGPS
LogP	6.74	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.74	ALOGPS
logP	6.74	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	19.55	ChemAxon
pKa (Strongest Basic)	-0.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	135.34 m³·mol⁻¹	ChemAxon
Polarizability	55.09 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]+	205.247	31661259
DarkChem	[M-H]-	200.416	31661259
DeepCCS	[M-2H]-	239.981	30932474
DeepCCS	[M+Na]+	214.157	30932474
AllCCS	[M+H]+	214.8	32859911
AllCCS	[M+H-H2O]+	213.0	32859911
AllCCS	[M+NH4]+	216.4	32859911
AllCCS	[M+Na]+	216.9	32859911
AllCCS	[M-H]-	214.3	32859911
AllCCS	[M+Na-2H]-	216.5	32859911
AllCCS	[M+HCOO]-	219.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8,24-dien-3beta-ol	[H][C@@](C)(CCC=C(C)C)[C@@]1([H])CC[C@@]2(C=O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@]([H])(O)C(C)(C)[C@]1([H])CC3	3030.6	Standard polar	33892256
4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8,24-dien-3beta-ol	[H][C@@](C)(CCC=C(C)C)[C@@]1([H])CC[C@@]2(C=O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@]([H])(O)C(C)(C)[C@]1([H])CC3	3451.6	Standard non polar	33892256
4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8,24-dien-3beta-ol	[H][C@@](C)(CCC=C(C)C)[C@@]1([H])CC[C@@]2(C=O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@]([H])(O)C(C)(C)[C@]1([H])CC3	3524.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8,24-dien-3beta-ol,1TMS,isomer #1	CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C=O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O[Si](C)(C)C)C(C)(C)[C@@H]1CC3	3454.4	Semi standard non polar	33892256
4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8,24-dien-3beta-ol,1TBDMS,isomer #1	CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C=O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H]1CC3	3677.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8,24-dien-3beta-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-03fr-2106900000-20c3315f553b9dabfde5	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8,24-dien-3beta-ol GC-MS (1 TMS) - 70eV, Positive	splash10-000t-3001900000-f134e72d3582d21e0664	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8,24-dien-3beta-ol 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 - 4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8,24-dien-3beta-ol 10V, Positive-QTOF	splash10-00dl-0002900000-c7cb7f642c57069745e5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8,24-dien-3beta-ol 20V, Positive-QTOF	splash10-0603-4129600000-5a26eeaec1a5089583d9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8,24-dien-3beta-ol 40V, Positive-QTOF	splash10-0ldj-6649400000-c2692444f2f4c879237e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8,24-dien-3beta-ol 10V, Negative-QTOF	splash10-000i-0000900000-6613d7f8db1fcde9fb27	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8,24-dien-3beta-ol 20V, Negative-QTOF	splash10-000i-0000900000-d015bfee408f8bafb7a7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8,24-dien-3beta-ol 40V, Negative-QTOF	splash10-05fs-1015900000-2b86fef05c75c40eb7bc	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8,24-dien-3beta-ol 10V, Negative-QTOF	splash10-000i-0000900000-bdfe62598d8cbf35f2e9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8,24-dien-3beta-ol 20V, Negative-QTOF	splash10-000i-0000900000-8da1f7f63169343e59b0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8,24-dien-3beta-ol 40V, Negative-QTOF	splash10-007a-0003900000-e4a085f15bf9e902ac53	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8,24-dien-3beta-ol 10V, Positive-QTOF	splash10-0006-5008900000-f125029e9a466cb0778a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8,24-dien-3beta-ol 20V, Positive-QTOF	splash10-0k9b-9027400000-2b5d31a0ac8aee2e35f7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8,24-dien-3beta-ol 40V, Positive-QTOF	splash10-002g-9346000000-e0d06849569881226a6e	2021-09-22	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

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

21121725

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8,24-dien-3beta-ol (HMDB0062378)

MOL for HMDB0062378 (4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8,24-dien-3beta-ol)

3D MOL for HMDB0062378 (4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8,24-dien-3beta-ol)

3D SDF for HMDB0062378 (4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8,24-dien-3beta-ol)

3D-SDF for HMDB0062378 (4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8,24-dien-3beta-ol)

PDB for HMDB0062378 (4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8,24-dien-3beta-ol)

3D PDB for HMDB0062378 (4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8,24-dien-3beta-ol)

SMILES for HMDB0062378 (4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8,24-dien-3beta-ol)

INCHI for HMDB0062378 (4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8,24-dien-3beta-ol)

Structure for HMDB0062378 (4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8,24-dien-3beta-ol)

3D Structure for HMDB0062378 (4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8,24-dien-3beta-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra