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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2007-05-22 20:50:56 UTC

Update Date

2022-09-22 18:34:19 UTC

HMDB ID

HMDB0006271

Secondary Accession Numbers

HMDB06271

Metabolite Identification

Common Name

Zymosterol intermediate 2

Description

Zymosterol is the precursor of cholesterol and is found in the plasma membrane. zymosterol circulates within the cells. The structural features of zymosterol provided optimal substrate acceptability. In human fibroblasts, zymosterol is converted to cholesterol solely in the rough ER. Little or no zymosterol or cholesterol accumulates in the rough ER in vivo. Newly synthesized zymosterol moves to the plasma membrane without a detectable lag and with a half-time of 9 min, about twice as fast as cholesterol. The pool of radiolabeled zymosterol in the plasma membrane turns over rapidly, faster than does intracellular cholesterol. Thus, plasma membrane zymosterol is not stagnant. [3H]Zymosterol pulsed into intact cells is initially found in the plasma membrane. (PMID: 1939176 ).

Structure

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


  Mrv1652309042000322D          

 32 35  0  0  1  0            999 V2000
    5.8023  -20.2425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0774  -20.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8058  -19.4116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2478  -20.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3604  -20.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0957  -21.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5264  -18.9936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0739  -18.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7769  -18.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2514  -19.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503  -20.6711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3533  -19.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3674  -21.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5300  -18.1803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6503  -21.4957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9325  -20.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6001  -19.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2364  -17.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6523  -17.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9325  -21.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295  -20.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9437  -18.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295  -21.4957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6501  -17.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231  -21.8987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3531  -18.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0561  -17.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5300  -17.3629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433  -22.3054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 11 17  1  1  0  0  0
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 13 15  1  0  0  0  0
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  1 29  1  6  0  0  0
  7 30  1  6  0  0  0
 14 31  1  1  0  0  0
 15 32  1  6  0  0  0
M  END

HMDB0006271
     RDKit          3D
Zymosterol intermediate 2
 72 75  0  0  0  0  0  0  0  0999 V2000
    6.3518   -1.3330   -1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588   -1.4729    0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5199   -2.6910    1.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4042   -0.5250    1.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9149    0.7152    0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3951    0.7245    0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7980    1.9700   -0.0479 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1377    1.9436   -1.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3931    2.1950    0.3217 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8178    3.4178   -0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5700    2.9914   -0.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8810    1.9070    0.1438 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.0937   -0.0781    0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869   -0.1864    1.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3094    0.0955    1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4264    1.0905    0.0805 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4778    0.4156   -1.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1743   -1.0860    0.3653 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5843   -2.3838   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761   -1.3776    1.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3397   -1.0332    1.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0603   -1.6629    0.4673 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3843   -2.9769    0.7025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3072   -1.4782   -0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1874   -0.5154   -0.5777 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.7669    1.2365   -1.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9696   -3.4173    0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3916    2.8216    0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5734    2.5904   -2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2237    2.2260   -1.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0984    0.8844   -1.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785    2.3799    1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6040    4.2399    0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108    3.8803   -1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5149    2.6864   -1.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2903    3.8038   -0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0387    2.3249    1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4282    0.5001    2.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5537    1.9884   -1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2204    1.6702   -2.3177 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
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 17  9  1  0
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 28 72  1  0
M  END


  Mrv1652309042000322D          

 32 35  0  0  1  0            999 V2000
    5.8023  -20.2425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0774  -20.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8058  -19.4116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2478  -20.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3604  -20.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0957  -21.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5264  -18.9936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0739  -18.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7769  -18.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6503  -20.6711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.3674  -21.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5300  -18.1803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6503  -21.4957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9325  -20.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6001  -19.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2295  -21.4957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.5231  -21.8987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6433  -22.3054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
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  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
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 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
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  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 13 15  1  0  0  0  0
 21 23  1  0  0  0  0
  1 29  1  6  0  0  0
  7 30  1  6  0  0  0
 14 31  1  1  0  0  0
 15 32  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0006271

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,19-21,23-24,28H,6,8-17H2,1-5H3/t19-,20+,21+,23-,24+,26+,27-/m1/s1

> <INCHI_KEY>
CGSJXLIKVBJVRY-XTGBIJOFSA-N

> <FORMULA>
C27H44O

> <MOLECULAR_WEIGHT>
384.6377

> <EXACT_MASS>
384.33921603

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
49.72357973109007

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.51

> <JCHEM_LOGP>
6.663651724666668

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.36138574683793

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3285298743330891

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
121.19989999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.98e-04 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0006271
     RDKit          3D
Zymosterol intermediate 2
 72 75  0  0  0  0  0  0  0  0999 V2000
    6.3518   -1.3330   -1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588   -1.4729    0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5199   -2.6910    1.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4042   -0.5250    1.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9149    0.7152    0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3951    0.7245    0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7980    1.9700   -0.0479 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1377    1.9436   -1.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3931    2.1950    0.3217 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8178    3.4178   -0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5700    2.9914   -0.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8810    1.9070    0.1438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9553    0.9807   -0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0937   -0.0781    0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869   -0.1864    1.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3094    0.0955    1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4264    1.0905    0.0805 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4778    0.4156   -1.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1743   -1.0860    0.3653 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5843   -2.3838   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761   -1.3776    1.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3397   -1.0332    1.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0603   -1.6629    0.4673 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3843   -2.9769    0.7025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3072   -1.4782   -0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1874   -0.5154   -0.5777 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5288   -0.0159   -1.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7669    1.2365   -1.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3821   -1.2433   -1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0240   -0.4771   -1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8307   -2.2530   -1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2811   -2.4405    1.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6887   -3.1953    1.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9696   -3.4173    0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2026   -0.6439    2.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0940    0.6260   -0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    1.6195    0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0463   -0.2024    0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2167    0.7353    1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916    2.8216    0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5734    2.5904   -2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2237    2.2260   -1.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0984    0.8844   -1.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785    2.3799    1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6040    4.2399    0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108    3.8803   -1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5149    2.6864   -1.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2903    3.8038   -0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0387    2.3249    1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1520   -1.2272    2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282    0.5001    2.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7702   -0.8973    0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8572    0.5306    2.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1077   -0.4743   -1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7177    1.0761   -2.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5692    0.0467   -1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0942   -2.3193   -1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3968   -3.1393   -0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8922   -2.7394    0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4065   -0.7309    2.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7720   -2.4370    1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7961   -1.4765    2.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5323    0.0619    1.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0284   -1.0920    0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1788   -3.5064   -0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9592   -1.0058   -1.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9638   -2.4399   -1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6317    0.3792   -0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2784    0.1705   -2.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7704   -0.7510   -2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5537    1.9884   -1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2204    1.6702   -2.3177 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  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 17  9  1  0
 26 19  1  0
 17 12  1  0
 28 13  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  1
  8 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  1
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  1
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
 20 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  6
 24 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  1
 27 69  1  0
 27 70  1  0
 28 71  1  0
 28 72  1  0
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0      10.831 -37.786   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.478 -38.573   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.837 -36.235   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.529 -37.793   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.139 -37.807   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.512 -40.198   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.183 -35.455   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.471 -35.461   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.784 -34.576   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.536 -36.242   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.814 -38.586   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.126 -36.248   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.152 -40.891   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.189 -33.937   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.814 -40.125   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.474 -37.827   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.720 -37.060   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.508 -33.176   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.551 -33.296   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.474 -40.898   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.162 -38.586   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.828 -33.943   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.162 -40.125   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.147 -33.183   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.843 -40.878   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      17.459 -33.957   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.771 -33.196   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.452 -35.468   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0      10.831 -39.299   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      13.702 -35.129   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0      12.189 -32.411   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       6.801 -41.637   0.000  0.00  0.00           H+0
CONECT    1    2    3    4   29                                             
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8    9                                             
CONECT    4    1   10                                                       
CONECT    5    2   11   12                                                  
CONECT    6    2   13                                                       
CONECT    7    3   14   10   30                                             
CONECT    8    3   12                                                       
CONECT    9    3                                                            
CONECT   10    4    7                                                       
CONECT   11    5   15   16   17                                             
CONECT   12    5    8                                                       
CONECT   13    6   15                                                       
CONECT   14    7   18   19   31                                             
CONECT   15   11   20   13   32                                             
CONECT   16   11   21                                                       
CONECT   17   11                                                            
CONECT   18   14   22                                                       
CONECT   19   14                                                            
CONECT   20   15   23                                                       
CONECT   21   16   23                                                       
CONECT   22   18   24                                                       
CONECT   23   20   25   21                                                  
CONECT   24   22   26                                                       
CONECT   25   23                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29    1                                                            
CONECT   30    7                                                            
CONECT   31   14                                                            
CONECT   32   15                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0006271
HETATM    1  C1  UNL     1       6.352  -1.333  -1.032  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.059  -1.473   0.437  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.520  -2.691   1.153  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.404  -0.525   1.065  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.915   0.715   0.415  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.395   0.725   0.592  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.798   1.970  -0.048  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.138   1.944  -1.488  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.393   2.195   0.322  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.818   3.418  -0.307  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.570   2.991  -0.812  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.881   1.907   0.144  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.955   0.981  -0.273  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.094  -0.078   0.536  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.087  -0.186   1.634  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.309   0.096   1.187  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.426   1.090   0.081  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.478   0.416  -1.232  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.174  -1.086   0.365  1.00  0.00           C  
HETATM   20  C20 UNL     1      -2.584  -2.384  -0.125  1.00  0.00           C  
HETATM   21  C21 UNL     1      -3.876  -1.378   1.677  1.00  0.00           C  
HETATM   22  C22 UNL     1      -5.340  -1.033   1.631  1.00  0.00           C  
HETATM   23  C23 UNL     1      -6.060  -1.663   0.467  1.00  0.00           C  
HETATM   24  O1  UNL     1      -6.384  -2.977   0.703  1.00  0.00           O  
HETATM   25  C24 UNL     1      -5.307  -1.478  -0.838  1.00  0.00           C  
HETATM   26  C25 UNL     1      -4.187  -0.515  -0.578  1.00  0.00           C  
HETATM   27  C26 UNL     1      -3.529  -0.016  -1.845  1.00  0.00           C  
HETATM   28  C27 UNL     1      -2.767   1.237  -1.465  1.00  0.00           C  
HETATM   29  H1  UNL     1       5.382  -1.243  -1.599  1.00  0.00           H  
HETATM   30  H2  UNL     1       7.024  -0.477  -1.236  1.00  0.00           H  
HETATM   31  H3  UNL     1       6.831  -2.253  -1.413  1.00  0.00           H  
HETATM   32  H4  UNL     1       7.281  -2.441   1.935  1.00  0.00           H  
HETATM   33  H5  UNL     1       5.689  -3.195   1.701  1.00  0.00           H  
HETATM   34  H6  UNL     1       6.970  -3.417   0.448  1.00  0.00           H  
HETATM   35  H7  UNL     1       5.203  -0.644   2.123  1.00  0.00           H  
HETATM   36  H8  UNL     1       5.094   0.626  -0.692  1.00  0.00           H  
HETATM   37  H9  UNL     1       5.390   1.619   0.788  1.00  0.00           H  
HETATM   38  H10 UNL     1       3.046  -0.202   0.093  1.00  0.00           H  
HETATM   39  H11 UNL     1       3.217   0.735   1.678  1.00  0.00           H  
HETATM   40  H12 UNL     1       3.392   2.822   0.409  1.00  0.00           H  
HETATM   41  H13 UNL     1       2.573   2.590  -2.149  1.00  0.00           H  
HETATM   42  H14 UNL     1       4.224   2.226  -1.635  1.00  0.00           H  
HETATM   43  H15 UNL     1       3.098   0.884  -1.880  1.00  0.00           H  
HETATM   44  H16 UNL     1       1.379   2.380   1.441  1.00  0.00           H  
HETATM   45  H17 UNL     1       0.604   4.240   0.439  1.00  0.00           H  
HETATM   46  H18 UNL     1       1.411   3.880  -1.090  1.00  0.00           H  
HETATM   47  H19 UNL     1      -0.515   2.686  -1.876  1.00  0.00           H  
HETATM   48  H20 UNL     1      -1.290   3.804  -0.697  1.00  0.00           H  
HETATM   49  H21 UNL     1      -1.039   2.325   1.137  1.00  0.00           H  
HETATM   50  H22 UNL     1      -1.152  -1.227   2.045  1.00  0.00           H  
HETATM   51  H23 UNL     1      -1.428   0.500   2.456  1.00  0.00           H  
HETATM   52  H24 UNL     1       0.770  -0.897   0.914  1.00  0.00           H  
HETATM   53  H25 UNL     1       0.857   0.531   2.074  1.00  0.00           H  
HETATM   54  H26 UNL     1       1.108  -0.474  -1.283  1.00  0.00           H  
HETATM   55  H27 UNL     1       0.718   1.076  -2.088  1.00  0.00           H  
HETATM   56  H28 UNL     1      -0.569   0.047  -1.457  1.00  0.00           H  
HETATM   57  H29 UNL     1      -2.094  -2.319  -1.095  1.00  0.00           H  
HETATM   58  H30 UNL     1      -3.397  -3.139  -0.164  1.00  0.00           H  
HETATM   59  H31 UNL     1      -1.892  -2.739   0.683  1.00  0.00           H  
HETATM   60  H32 UNL     1      -3.407  -0.731   2.447  1.00  0.00           H  
HETATM   61  H33 UNL     1      -3.772  -2.437   1.985  1.00  0.00           H  
HETATM   62  H34 UNL     1      -5.796  -1.476   2.557  1.00  0.00           H  
HETATM   63  H35 UNL     1      -5.532   0.062   1.719  1.00  0.00           H  
HETATM   64  H36 UNL     1      -7.028  -1.092   0.359  1.00  0.00           H  
HETATM   65  H37 UNL     1      -6.179  -3.506  -0.123  1.00  0.00           H  
HETATM   66  H38 UNL     1      -5.959  -1.006  -1.624  1.00  0.00           H  
HETATM   67  H39 UNL     1      -4.964  -2.440  -1.268  1.00  0.00           H  
HETATM   68  H40 UNL     1      -4.632   0.379  -0.085  1.00  0.00           H  
HETATM   69  H41 UNL     1      -4.278   0.171  -2.640  1.00  0.00           H  
HETATM   70  H42 UNL     1      -2.770  -0.751  -2.210  1.00  0.00           H  
HETATM   71  H43 UNL     1      -3.554   1.988  -1.172  1.00  0.00           H  
HETATM   72  H44 UNL     1      -2.220   1.670  -2.318  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    4    4
CONECT    3   32   33   34
CONECT    4    5   35
CONECT    5    6   36   37
CONECT    6    7   38   39
CONECT    7    8    9   40
CONECT    8   41   42   43
CONECT    9   10   17   44
CONECT   10   11   45   46
CONECT   11   12   47   48
CONECT   12   13   17   49
CONECT   13   14   14   28
CONECT   14   15   19
CONECT   15   16   50   51
CONECT   16   17   52   53
CONECT   17   18
CONECT   18   54   55   56
CONECT   19   20   21   26
CONECT   20   57   58   59
CONECT   21   22   60   61
CONECT   22   23   62   63
CONECT   23   24   25   64
CONECT   24   65
CONECT   25   26   66   67
CONECT   26   27   68
CONECT   27   28   69   70
CONECT   28   71   72
END

HMDB0006271
     RDKit          3D
Zymosterol intermediate 2
 72 75  0  0  0  0  0  0  0  0999 V2000
    6.3518   -1.3330   -1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588   -1.4729    0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5199   -2.6910    1.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4042   -0.5250    1.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9149    0.7152    0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3951    0.7245    0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7980    1.9700   -0.0479 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1377    1.9436   -1.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3931    2.1950    0.3217 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8178    3.4178   -0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5700    2.9914   -0.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8810    1.9070    0.1438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9553    0.9807   -0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0937   -0.0781    0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869   -0.1864    1.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3094    0.0955    1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4264    1.0905    0.0805 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4778    0.4156   -1.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1743   -1.0860    0.3653 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5843   -2.3838   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761   -1.3776    1.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3397   -1.0332    1.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0603   -1.6629    0.4673 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3843   -2.9769    0.7025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3072   -1.4782   -0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1874   -0.5154   -0.5777 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5288   -0.0159   -1.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7669    1.2365   -1.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3821   -1.2433   -1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0240   -0.4771   -1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8307   -2.2530   -1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2811   -2.4405    1.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6887   -3.1953    1.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9696   -3.4173    0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2026   -0.6439    2.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0940    0.6260   -0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    1.6195    0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0463   -0.2024    0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2167    0.7353    1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916    2.8216    0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5734    2.5904   -2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2237    2.2260   -1.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0984    0.8844   -1.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785    2.3799    1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6040    4.2399    0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108    3.8803   -1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5149    2.6864   -1.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2903    3.8038   -0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0387    2.3249    1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1520   -1.2272    2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282    0.5001    2.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7702   -0.8973    0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8572    0.5306    2.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1077   -0.4743   -1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7177    1.0761   -2.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5692    0.0467   -1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0942   -2.3193   -1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3968   -3.1393   -0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8922   -2.7394    0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4065   -0.7309    2.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7720   -2.4370    1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7961   -1.4765    2.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5323    0.0619    1.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0284   -1.0920    0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1788   -3.5064   -0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9592   -1.0058   -1.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9638   -2.4399   -1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6317    0.3792   -0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2784    0.1705   -2.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7704   -0.7510   -2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5537    1.9884   -1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2204    1.6702   -2.3177 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  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 17  9  1  0
 26 19  1  0
 17 12  1  0
 28 13  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  1
  8 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  1
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  1
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
 20 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  6
 24 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  1
 27 69  1  0
 27 70  1  0
 28 71  1  0
 28 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5alpha-Cholesta-8,24-dien-3beta-ol	ChEBI
delta8,24-Cholestadien-3beta-ol	ChEBI
Zymostrol	ChEBI
5a-Cholesta-8,24-dien-3b-ol	Generator
5Α-cholesta-8,24-dien-3β-ol	Generator
delta8,24-Cholestadien-3b-ol	Generator
Δ8,24-cholestadien-3β-ol	Generator
Zymosterol intermediic acid 2	Generator
Δ8,24-cholestadien-3b-ol	HMDB
(3b,5a)- Cholesta-8,24-dien-3-ol	HMDB
Cholest-8,24-dien-3b-ol	HMDB
Cholesta-8,24-dien-3-ol	HMDB
Zymosterol	HMDB

Chemical Formula

C₂₇H₄₄O

Average Molecular Weight

384.6377

Monoisotopic Molecular Weight

384.33921603

IUPAC Name

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

Traditional Name

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

CAS Registry Number

128-33-6

SMILES

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

InChI Identifier

InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,19-21,23-24,28H,6,8-17H2,1-5H3/t19-,20+,21+,23-,24+,26+,27-/m1/s1

InChI Key

CGSJXLIKVBJVRY-XTGBIJOFSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholesterols and derivatives

Alternative Parents

Substituents

Cholesterol-skeleton
3-beta-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

cholestanoid (CHEBI:18252 )
3beta-sterol (CHEBI:18252 )
Cholesterol and derivatives (C05437 )
Cholesterol and derivatives (LMST01010066 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

Endoplasmic reticulum (HMDB: HMDB0006271)

Extracellular (HMDB: HMDB0006271)
Membrane (HMDB: HMDB0006271)

Source

Exogenous

Exogenous (HMDB: HMDB0006271)

Food

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Cabbage

Onion-family vegetable

Allium (FooDB: FOOD00005)
Garden onion (FooDB: FOOD00006)
Leek (FooDB: FOOD00007)
Garden onion (var.) (FooDB: FOOD00226)
Shallot (FooDB: FOOD00243)
Wild leek (FooDB: FOOD00396)
Red onion (FooDB: FOOD00962)
Green onion (FooDB: FOOD00963)
Onion-family vegetables (FooDB: FOOD00855)

Root vegetable

Shoot vegetable

Leaf vegetable

Common beet (FooDB: FOOD00025)
Endive (FooDB: FOOD00048)
Rocket salad (ssp.) (FooDB: FOOD00077)
Swamp cabbage (FooDB: FOOD00091)
Lettuce (FooDB: FOOD00095)
Garden cress (FooDB: FOOD00099)
Spinach (FooDB: FOOD00178)
Swiss chard (FooDB: FOOD00237)
Chicory leaves (FooDB: FOOD00250)
Garland chrysanthemum (FooDB: FOOD00333)
Corn salad (FooDB: FOOD00340)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
Malabar spinach (FooDB: FOOD00404)
New Zealand spinach (FooDB: FOOD00415)
Yautia (FooDB: FOOD00510)
Ostrich fern (FooDB: FOOD00556)
Romaine lettuce (FooDB: FOOD00888)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Yau choy (FooDB: FOOD00976)
Water spinach (FooDB: FOOD00977)
Rocket salad (FooDB: FOOD00244)
Green vegetables (FooDB: FOOD00872)

Fruit vegetable

Pepper (FooDB: FOOD00040)
Olive (FooDB: FOOD00121)
Avocado (FooDB: FOOD00130)
Garden tomato (FooDB: FOOD00171)
Cherry tomato (FooDB: FOOD00172)
Garden tomato (var.) (FooDB: FOOD00173)
Eggplant (FooDB: FOOD00174)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Groundcherry (FooDB: FOOD00371)
Pepper (C. frutescens) (FooDB: FOOD00428)
Mexican groundcherry (FooDB: FOOD00491)
Pepper (C. pubescens) (FooDB: FOOD00849)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Orange bell pepper (FooDB: FOOD00879)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Jalapeno pepper (FooDB: FOOD00955)
Cubanelle pepper (FooDB: FOOD00971)

Tuber

Stalk vegetable

Other vegetable

Giant butterbur (FooDB: FOOD00314)
Carob (FooDB: FOOD00321)
Chinese water chestnut (FooDB: FOOD00332)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Nopal (FooDB: FOOD00416)
Okra (FooDB: FOOD00420)
Sesbania flower (FooDB: FOOD00469)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Heart of palm (FooDB: FOOD00718)
Tree fern (FooDB: FOOD00797)

Mushroom

Castanospermum australe (FooDB: FOOD00893)
Gentiana lutea (FooDB: FOOD00894)
Juniperus communis (FooDB: FOOD00895)
Albizia gummifera (FooDB: FOOD00896)

Brassica

Brassicas (FooDB: FOOD00857)

Fruit

Tropical fruit

Citrus

Lime (FooDB: FOOD00053)
Lemon (FooDB: FOOD00054)
Pummelo (FooDB: FOOD00055)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Sweet orange (FooDB: FOOD00057)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Grapefruit (FooDB: FOOD00256)
Persian lime (FooDB: FOOD00543)
Sour orange (FooDB: FOOD00918)
Mikan (FooDB: FOOD00932)
Clementine (FooDB: FOOD00959)
Citrus (FooDB: FOOD00859)

Pome

Berry

Black crowberry (FooDB: FOOD00075)
Strawberry (FooDB: FOOD00083)
Black huckleberry (FooDB: FOOD00084)
Sea-buckthornberry (FooDB: FOOD00087)
Mulberry (FooDB: FOOD00116)
Black mulberry (FooDB: FOOD00117)
Black chokeberry (FooDB: FOOD00136)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Cloudberry (FooDB: FOOD00161)
Red raspberry (FooDB: FOOD00162)
Black raspberry (FooDB: FOOD00163)
Black elderberry (FooDB: FOOD00166)
Rowanberry (FooDB: FOOD00176)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
American cranberry (FooDB: FOOD00192)
Bilberry (FooDB: FOOD00193)
Lingonberry (FooDB: FOOD00194)
Muscadine grape (FooDB: FOOD00203)
Common grape (FooDB: FOOD00204)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Elderberry (FooDB: FOOD00358)
Grape (FooDB: FOOD00369)
Alaska blueberry (FooDB: FOOD00380)
Loganberry (FooDB: FOOD00400)
Ohelo berry (FooDB: FOOD00419)
Salmonberry (FooDB: FOOD00456)
Strawberry guava (FooDB: FOOD00482)
Boysenberry (FooDB: FOOD00542)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)
Rabbiteye blueberry (FooDB: FOOD00898)
Blackberry (FooDB: FOOD00906)
Partridge berry (FooDB: FOOD00931)
Green grape (FooDB: FOOD00964)
Red grape (FooDB: FOOD00965)
Black plum (FooDB: FOOD00966)
Black raisin (FooDB: FOOD00968)
Chinese plum (FooDB: FOOD00978)
Green plum (FooDB: FOOD00979)
Wampee (FooDB: FOOD00980)
Goji (FooDB: FOOD00982)
Monk fruit (FooDB: FOOD00983)
Hawthorn (FooDB: FOOD00985)
Lantern fruit (FooDB: FOOD00986)
Cape gooseberry (FooDB: FOOD00988)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)

Other fruit

Fig (FooDB: FOOD00081)
Date (FooDB: FOOD00135)
Jujube (FooDB: FOOD00388)

Drupe

Prunus (Cherry, Plum) (FooDB: FOOD00143)
Apricot (FooDB: FOOD00144)
Sweet cherry (FooDB: FOOD00145)
Sour cherry (FooDB: FOOD00146)
European plum (FooDB: FOOD00147)
Peach (FooDB: FOOD00149)
Nectarine (FooDB: FOOD00229)
Peach (var.) (FooDB: FOOD00230)
Common chokecherry (FooDB: FOOD00562)

Fruits (FooDB: FOOD00871)

Nut

Cashew nut (FooDB: FOOD00011)
Peanut (FooDB: FOOD00016)
Brazil nut (FooDB: FOOD00024)
Pecan nut (FooDB: FOOD00044)
Chestnut (FooDB: FOOD00045)
Common hazelnut (FooDB: FOOD00062)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Almond (FooDB: FOOD00148)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hazelnut (FooDB: FOOD00376)
Hickory nut (FooDB: FOOD00377)
Japanese chestnut (FooDB: FOOD00385)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Macadamia nut (FooDB: FOOD00525)
Walnut (FooDB: FOOD00608)
Mixed nuts (FooDB: FOOD00771)
Nuts (FooDB: FOOD00869)

Cereal and cereal product

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Leavened bread

Flat bread

Other bread

Potato bread (FooDB: FOOD00811)
Other bread (FooDB: FOOD00269)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Pea

Lentil

Lentils (FooDB: FOOD00098)

Other pulse

Lupine (FooDB: FOOD00104)
White lupine (FooDB: FOOD00403)

Bean

Green lentil (FooDB: FOOD00970)
Pulses (FooDB: FOOD00867)

Gourd

Watermelon (FooDB: FOOD00052)
Muskmelon (FooDB: FOOD00064)
Cucumber (FooDB: FOOD00065)
Cucurbita (FooDB: FOOD00066)
Bitter gourd (FooDB: FOOD00115)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Calabash (FooDB: FOOD00318)
Chayote (FooDB: FOOD00325)
Towel gourd (FooDB: FOOD00492)
Wax gourd (FooDB: FOOD00499)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Acorn squash (FooDB: FOOD00972)
Cantaloupe melon (FooDB: FOOD00984)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Dish

Other dish

Taco shell (FooDB: FOOD00991)
Tostada shell (FooDB: FOOD00992)

Tea

Herbal tea

Hibiscus tea (FooDB: FOOD00723)
Greenthread tea (FooDB: FOOD00820)

Baking good

Wrapper

Wonton wrapper (FooDB: FOOD00818)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Endogenous

Endogenous (HMDB: HMDB0006271)

Process

Naturally occurring process

Biological process

Biochemical pathway

Disease pathway

Smith-Lemli-Opitz Syndrome (SLOS) (PathBank: SMP0120515)
Desmosterolosis (PathBank: SMP0120692)
Mevalonic Aciduria (PathBank: SMP0120794)
Lysosomal Acid Lipase Deficiency (Wolman Disease) (PathBank: SMP0120512)
Cholesteryl Ester Storage Disease (PathBank: SMP0120573)
CHILD Syndrome (PathBank: SMP0120464)
Wolman Disease (PathBank: SMP0120576)
Chondrodysplasia Punctata II, X-Linked Dominant (CDPX2) (PathBank: SMP0120685)
Hypercholesterolemia (PathBank: SMP0120769)
Hyper-IgD Syndrome (PathBank: SMP0120574)

Metabolic pathway

Steroid Biosynthesis (PathBank: SMP0087326)

Drug action pathway

Ibandronate Action Pathway (PathBank: SMP0000079)
Simvastatin Action Pathway (PathBank: SMP0000082)
Pravastatin Action Pathway (PathBank: SMP0000089)
Rosuvastatin Action Pathway (PathBank: SMP0000092)
Alendronate Action Pathway (PathBank: SMP0000095)
Lovastatin Action Pathway (PathBank: SMP0000099)
Zoledronate Action Pathway (PathBank: SMP0000107)
Cerivastatin Action Pathway (PathBank: SMP0000111)
Risedronate Action Pathway (PathBank: SMP0000112)
Pamidronate Action Pathway (PathBank: SMP0000117)
Fluvastatin Action Pathway (PathBank: SMP0000119)
Atorvastatin Action Pathway (PathBank: SMP0000131)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	110 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.001 g/L	ALOGPS
logP	6.51	ALOGPS
logP	6.66	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	18.36	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	121.2 m³·mol⁻¹	ChemAxon
Polarizability	49.72 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]+	193.104	31661259
DarkChem	[M-H]-	186.898	31661259
DeepCCS	[M-2H]-	230.916	30932474
DeepCCS	[M+Na]+	205.421	30932474
AllCCS	[M+H]+	204.4	32859911
AllCCS	[M+H-H2O]+	202.2	32859911
AllCCS	[M+NH4]+	206.5	32859911
AllCCS	[M+Na]+	207.1	32859911
AllCCS	[M-H]-	204.8	32859911
AllCCS	[M+Na-2H]-	206.3	32859911
AllCCS	[M+HCOO]-	208.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.51 minutes	32390414
Predicted by Siyang on May 30, 2022	24.627 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.16 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3437.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	727.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	301.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	279.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	559.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	988.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	993.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	98.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1931.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	650.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1857.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	696.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	556.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	290.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	693.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Zymosterol intermediate 2	[H][C@@](C)(CCC=C(C)C)[C@@]1([H])CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@]1([H])CC3	2447.7	Standard polar	33892256
Zymosterol intermediate 2	[H][C@@](C)(CCC=C(C)C)[C@@]1([H])CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@]1([H])CC3	3116.5	Standard non polar	33892256
Zymosterol intermediate 2	[H][C@@](C)(CCC=C(C)C)[C@@]1([H])CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@]1([H])CC3	3150.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Zymosterol intermediate 2,1TMS,isomer #1	CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C)C[C@@H]1CC3	3184.9	Semi standard non polar	33892256
Zymosterol intermediate 2,1TBDMS,isomer #1	CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1CC3	3414.0	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 - Zymosterol intermediate 2 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0cfr-1019000000-1b05483747ddc32500b0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zymosterol intermediate 2 GC-MS (1 TMS) - 70eV, Positive	splash10-002f-3106900000-eda3cfead337ce02b2b5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zymosterol intermediate 2 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zymosterol 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 - Zymosterol intermediate 2 10V, Positive-QTOF	splash10-014r-0019000000-010b245dedfb160716ba	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zymosterol intermediate 2 20V, Positive-QTOF	splash10-014i-2149000000-c0828080ef844c1d5c69	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zymosterol intermediate 2 40V, Positive-QTOF	splash10-02vi-3259000000-96993d821222323ab075	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zymosterol intermediate 2 10V, Negative-QTOF	splash10-001i-0009000000-0373115d11504acc8b81	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zymosterol intermediate 2 20V, Negative-QTOF	splash10-001i-0009000000-cc742e0af833cc290a8f	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zymosterol intermediate 2 40V, Negative-QTOF	splash10-0gb9-1019000000-87e4aab6501a99f5baec	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zymosterol intermediate 2 10V, Negative-QTOF	splash10-001i-0009000000-4d7a5f3b63c0fb62f1d7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zymosterol intermediate 2 20V, Negative-QTOF	splash10-001i-0009000000-4d7a5f3b63c0fb62f1d7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zymosterol intermediate 2 40V, Negative-QTOF	splash10-001i-0019000000-384e7aa03192295e1589	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zymosterol intermediate 2 10V, Positive-QTOF	splash10-000i-0019000000-3fe44ab0178bb12e2a16	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zymosterol intermediate 2 20V, Positive-QTOF	splash10-001i-4249000000-ee1fd80800f89af74a91	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zymosterol intermediate 2 40V, Positive-QTOF	splash10-0abc-8930000000-32bc5a989db5c704eabf	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane
Endoplasmic reticulum

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Steroid Biosynthesis
Smith-Lemli-Opitz Syndrome (SLOS)		Not Available
CHILD Syndrome		Not Available
Desmosterolosis		Not Available
Chondrodysplasia Punctata II, X Linked Dominant (CDPX2)		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

1454806

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

92746

PDB ID

Not Available

ChEBI ID

18252

Food Biomarker Ontology

Not Available

VMH ID

ZYMST

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Dolle, Roland E.; Schmidt, Stanley J.; Kruse, Lawrence I. Synthesis of zymosterol: salient intermediate of fungal and mammalian sterol biosynthesis. Journal of the Chemical Society, Chemical Communications (1988), (1), 19-21.

Material Safety Data Sheet (MSDS)

Not Available

General References

Lange Y, Echevarria F, Steck TL: Movement of zymosterol, a precursor of cholesterol, among three membranes in human fibroblasts. J Biol Chem. 1991 Nov 15;266(32):21439-43. [PubMed:1939176 ]

Enzymes

Enzyme Details

1. 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase

General function:: Involved in cholestenol delta-isomerase activity
Specific function:: Catalyzes the conversion of Delta(8)-sterols to their corresponding Delta(7)-isomers.
Gene Name:: EBP
Uniprot ID:: Q15125
Molecular weight:: 26352.615

Reactions

Zymosterol intermediate 2 → 5alpha-Cholesta-7,24-dien-3beta-ol	details

Enzyme Details

2. Delta(24)-sterol reductase

General function:: Energy production and conversion
Specific function:: Catalyzes the reduction of the delta-24 double bond of sterol intermediates. Protects cells from oxidative stress by reducing caspase 3 activity during apoptosis induced by oxidative stress. Also protects against amyloid-beta peptide-induced apoptosis.
Gene Name:: DHCR24
Uniprot ID:: Q15392
Molecular weight:: 60100.805

Reactions

Zymosterol intermediate 2 + NADPH + Hydrogen Ion → 5alpha-Cholest-8-en-3beta-ol + NADP	details

Showing metabocard for Zymosterol intermediate 2 (HMDB0006271)

MOL for HMDB0006271 (Zymosterol intermediate 2)

3D MOL for HMDB0006271 (Zymosterol intermediate 2)

3D SDF for HMDB0006271 (Zymosterol intermediate 2)

3D-SDF for HMDB0006271 (Zymosterol intermediate 2)

PDB for HMDB0006271 (Zymosterol intermediate 2)

3D PDB for HMDB0006271 (Zymosterol intermediate 2)

SMILES for HMDB0006271 (Zymosterol intermediate 2)

INCHI for HMDB0006271 (Zymosterol intermediate 2)

Structure for HMDB0006271 (Zymosterol intermediate 2)

3D Structure for HMDB0006271 (Zymosterol intermediate 2)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions