NP-MRD: Showing NP-Card for Fecosterol (NP0021362)

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Record Information

Version

2.0

Created at

2021-01-06 06:37:11 UTC

Updated at

2021-07-15 17:36:09 UTC

NP-MRD ID

NP0021362

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Fecosterol

Provided By

NPAtlas

Description

Fecosterol belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. Thus, fecosterol is considered to be a sterol. Fecosterol is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Fecosterol is found in Botrytis cinerea, Eutypa lata, Leptoshaeria maculans, Leptosphaeria maculans, Neurospora crassa and Zea mays. Fecosterol was first documented in 1974 (PMID: 4282021). Based on a literature review a small amount of articles have been published on fecosterol (PMID: 20946868) (PMID: 378990) (PMID: 28710262).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242120423D          

 75 78  0  0  0  0            999 V2000
   -5.4572   -2.0588   -1.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1028   -2.0459   -0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9754   -2.8030    0.2921 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8732   -3.2327   -0.5707 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9383   -2.2314   -1.1472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4776   -1.1895   -2.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0889   -1.6084   -0.0526 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 75 78  0  0  0  0  0  0  0  0999 V2000
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   -5.1028   -2.0459   -0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 12 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  2 27  1  0
 27 28  1  0
 27 29  1  0
 15  7  1  0
 24 17  1  0
 15 10  1  0
 26 11  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  6
  6 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  1
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  1
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 16 50  1  0
 16 51  1  0
 16 52  1  0
 18 53  1  0
 18 54  1  0
 18 55  1  0
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 20 58  1  0
 20 59  1  0
 21 60  1  1
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  1
 25 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  6
 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
M  END


  Mrv1652306242120423D          

 75 78  0  0  0  0            999 V2000
   -5.4572   -2.0588   -1.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1028   -2.0459   -0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9754   -2.8030    0.2921 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8732   -3.2327   -0.5707 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9383   -2.2314   -1.1472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4776   -1.1895   -2.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0889   -1.6084   -0.0526 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2869   -2.7438    0.6339 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0384   -2.1363    1.0269 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7653   -0.6631    0.9264 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9443    0.1793    0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213    1.1326   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8796    1.5338   -0.9139 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3922    0.7832   -0.5631 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0326   -0.6635   -0.4199 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8592   -1.1524   -1.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3461    1.7970   -0.2266 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4456    0.8268   -0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322    2.9049   -1.2340 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2350    4.2757   -0.5881 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3715    4.5139    0.3767 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4783    5.0811   -0.2937 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7985    3.2716    1.1048 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6581    2.3194    1.1840 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8829    1.1528    2.1010 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0379   -0.0410    1.8426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9197   -1.1952    0.7098 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1058   -0.1505    1.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4774   -2.1448    1.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3232   -1.4632   -1.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9626   -2.6512   -2.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6067   -2.3572    1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4488   -3.7755    0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3384   -3.7681   -1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2668   -4.0520   -0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1756   -2.8213   -1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1183   -0.4287   -1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0688   -1.6142   -2.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0841   -3.5495   -0.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3524   -2.4623    2.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659   -2.4162    0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0736   -0.3121    1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1234    1.3091   -1.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6283    2.6140   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6762    1.1707    0.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1302    1.0549   -1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7473   -2.2256   -1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817   -0.5755   -2.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9404   -1.0216   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0974   -0.2117   -0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3260    0.8932    0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8873    1.0899   -1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.8373   -1.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2941    2.9222   -1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2782    4.4510   -0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3341    5.0200   -1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0609    5.2657    1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1673    5.3690    0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1074    3.5514    2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6827    2.8198    0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7342    2.8294    1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7402    1.5581    3.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620    0.8448    2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143   -0.9523    1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6043   -0.3582    2.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7587   -0.7340    0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1764    0.1235    0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8597   -0.4051    2.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7091    0.7808    1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6893   -2.3325    2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8572   -3.0691    1.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3446   -1.6323    2.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 12 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 15  7  1  0  0  0  0
 24 17  1  0  0  0  0
 15 10  1  0  0  0  0
 26 11  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
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  4 34  1  0  0  0  0
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  9 44  1  0  0  0  0
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 21 60  1  1  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
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 24 64  1  1  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  6  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021362

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C(C([H])([H])C([H])([H])[C@@]2([H])C1([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18,20-22,24-25,29H,3,7-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,27+,28-/m1/s1

> <INCHI_KEY>
SLQKYSPHBZMASJ-QKPORZECSA-N

> <FORMULA>
C28H46O

> <MOLECULAR_WEIGHT>
398.6642

> <EXACT_MASS>
398.354866094

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
50.5859410168689

> <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-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol

> <ALOGPS_LOGP>
6.65

> <JCHEM_LOGP>
7.008604491333335

> <ALOGPS_LOGS>
-5.68

> <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>
124.67599999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.26e-04 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 75 78  0  0  0  0  0  0  0  0999 V2000
   -5.4572   -2.0588   -1.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1028   -2.0459   -0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9754   -2.8030    0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8732   -3.2327   -0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9383   -2.2314   -1.1472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4776   -1.1895   -2.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0889   -1.6084   -0.0526 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2869   -2.7438    0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0384   -2.1363    1.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7653   -0.6631    0.9264 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9443    0.1793    0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213    1.1326   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8796    1.5338   -0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3461    1.7970   -0.2266 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.4783    5.0811   -0.2937 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7985    3.2716    1.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8829    1.1528    2.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8340   -3.1396    1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0841   -3.5495   -0.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3524   -2.4623    2.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659   -2.4162    0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0736   -0.3121    1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1234    1.3091   -1.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6283    2.6140   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6762    1.1707    0.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1302    1.0549   -1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7473   -2.2256   -1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817   -0.5755   -2.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9404   -1.0216   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0974   -0.2117   -0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3260    0.8932    0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8873    1.0899   -1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.8373   -1.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2941    2.9222   -1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2782    4.4510   -0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3341    5.0200   -1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0609    5.2657    1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1673    5.3690    0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1074    3.5514    2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6827    2.8198    0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7342    2.8294    1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7402    1.5581    3.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620    0.8448    2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143   -0.9523    1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6043   -0.3582    2.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7587   -0.7340    0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1764    0.1235    0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8597   -0.4051    2.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7091    0.7808    1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6893   -2.3325    2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8572   -3.0691    1.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3446   -1.6323    2.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 12 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  2 27  1  0
 27 28  1  0
 27 29  1  0
 15  7  1  0
 24 17  1  0
 15 10  1  0
 26 11  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  6
  6 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  1
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  1
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 16 50  1  0
 16 51  1  0
 16 52  1  0
 18 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  1
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  1
 25 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  6
 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.457  -2.059  -1.495  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.103  -2.046  -0.233  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.975  -2.803   0.292  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.873  -3.233  -0.571  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.938  -2.231  -1.147  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.478  -1.190  -2.042  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.089  -1.608  -0.053  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.287  -2.744   0.634  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.038  -2.136   1.027  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.765  -0.663   0.926  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.944   0.179   0.860  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.021   1.133  -0.074  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.880   1.534  -0.914  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.392   0.783  -0.563  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.033  -0.664  -0.420  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.859  -1.152  -1.515  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.346   1.797  -0.227  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.446   0.827  -0.611  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.332   2.905  -1.234  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.235   4.276  -0.588  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.372   4.514   0.377  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.478   5.081  -0.294  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.798   3.272   1.105  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.658   2.319   1.184  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.883   1.153   2.101  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.038  -0.041   1.843  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.920  -1.195   0.710  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.106  -0.151   1.397  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.477  -2.145   1.754  0.00  0.00           C+0
HETATM   30  H   UNK     0      -6.323  -1.463  -1.853  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.963  -2.651  -2.245  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.607  -2.357   1.275  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.449  -3.776   0.690  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.338  -3.768  -1.461  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.267  -4.052  -0.098  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.176  -2.821  -1.765  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.118  -0.429  -1.571  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.069  -1.614  -2.910  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.639  -0.678  -2.636  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.739  -1.210   0.746  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.834  -3.140   1.508  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.084  -3.550  -0.109  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.352  -2.462   2.033  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.866  -2.416   0.339  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.074  -0.312   1.692  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.123   1.309  -1.966  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.628   2.614  -0.802  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.676   1.171   0.468  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.130   1.055  -1.302  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.747  -2.226  -1.770  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.682  -0.576  -2.435  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.940  -1.022  -1.273  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.097  -0.212  -0.717  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.326   0.893   0.092  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.887   1.090  -1.620  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.537   2.837  -1.983  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.294   2.922  -1.821  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.278   4.451  -0.088  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.334   5.020  -1.405  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.061   5.266   1.134  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.167   5.369   0.354  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.107   3.551   2.150  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.683   2.820   0.604  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.734   2.829   1.513  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.740   1.558   3.146  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.962   0.845   2.090  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.614  -0.952   1.512  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.604  -0.358   2.838  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.759  -0.734   0.185  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.176   0.124   0.854  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.860  -0.405   2.452  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.709   0.781   1.455  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.689  -2.333   2.484  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.857  -3.069   1.267  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.345  -1.632   2.219  0.00  0.00           H+0
CONECT    1    2   30   31                                                  
CONECT    2    1    3   27                                                  
CONECT    3    2    4   32   33                                             
CONECT    4    3    5   34   35                                             
CONECT    5    4    6    7   36                                             
CONECT    6    5   37   38   39                                             
CONECT    7    5    8   15   40                                             
CONECT    8    7    9   41   42                                             
CONECT    9    8   10   43   44                                             
CONECT   10    9   11   15   45                                             
CONECT   11   10   12   26                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14   46   47                                             
CONECT   14   13   15   48   49                                             
CONECT   15   14   16    7   10                                             
CONECT   16   15   50   51   52                                             
CONECT   17   12   18   19   24                                             
CONECT   18   17   53   54   55                                             
CONECT   19   17   20   56   57                                             
CONECT   20   19   21   58   59                                             
CONECT   21   20   22   23   60                                             
CONECT   22   21   61                                                       
CONECT   23   21   24   62   63                                             
CONECT   24   23   25   17   64                                             
CONECT   25   24   26   65   66                                             
CONECT   26   25   11   67   68                                             
CONECT   27    2   28   29   69                                             
CONECT   28   27   70   71   72                                             
CONECT   29   27   73   74   75                                             
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    3                                                            
CONECT   33    3                                                            
CONECT   34    4                                                            
CONECT   35    4                                                            
CONECT   36    5                                                            
CONECT   37    6                                                            
CONECT   38    6                                                            
CONECT   39    6                                                            
CONECT   40    7                                                            
CONECT   41    8                                                            
CONECT   42    8                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   13                                                            
CONECT   47   13                                                            
CONECT   48   14                                                            
CONECT   49   14                                                            
CONECT   50   16                                                            
CONECT   51   16                                                            
CONECT   52   16                                                            
CONECT   53   18                                                            
CONECT   54   18                                                            
CONECT   55   18                                                            
CONECT   56   19                                                            
CONECT   57   19                                                            
CONECT   58   20                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   25                                                            
CONECT   66   25                                                            
CONECT   67   26                                                            
CONECT   68   26                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   29                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  156    0
END

RDKit          3D

75 78  0  0  0  0  0  0  0  0999 V2000
   -5.4572   -2.0588   -1.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1028   -2.0459   -0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9754   -2.8030    0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8732   -3.2327   -0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9383   -2.2314   -1.1472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4776   -1.1895   -2.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0889   -1.6084   -0.0526 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2869   -2.7438    0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0384   -2.1363    1.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7653   -0.6631    0.9264 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9443    0.1793    0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213    1.1326   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8796    1.5338   -0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3922    0.7832   -0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0326   -0.6635   -0.4199 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8592   -1.1524   -1.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3461    1.7970   -0.2266 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4456    0.8268   -0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322    2.9049   -1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2350    4.2757   -0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3715    4.5139    0.3767 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4783    5.0811   -0.2937 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7985    3.2716    1.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6581    2.3194    1.1840 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8829    1.1528    2.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0379   -0.0410    1.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9197   -1.1952    0.7098 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1058   -0.1505    1.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4774   -2.1448    1.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3232   -1.4632   -1.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9626   -2.6512   -2.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6067   -2.3572    1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4488   -3.7755    0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3384   -3.7681   -1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2668   -4.0520   -0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1756   -2.8213   -1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1183   -0.4287   -1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0688   -1.6142   -2.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6388   -0.6780   -2.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7389   -1.2097    0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340   -3.1396    1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0841   -3.5495   -0.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3524   -2.4623    2.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659   -2.4162    0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0736   -0.3121    1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1234    1.3091   -1.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6283    2.6140   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6762    1.1707    0.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1302    1.0549   -1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7473   -2.2256   -1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817   -0.5755   -2.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9404   -1.0216   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0974   -0.2117   -0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3260    0.8932    0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8873    1.0899   -1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.8373   -1.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2941    2.9222   -1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2782    4.4510   -0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3341    5.0200   -1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0609    5.2657    1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1673    5.3690    0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1074    3.5514    2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6827    2.8198    0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7342    2.8294    1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7402    1.5581    3.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620    0.8448    2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143   -0.9523    1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6043   -0.3582    2.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7587   -0.7340    0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1764    0.1235    0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8597   -0.4051    2.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7091    0.7808    1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6893   -2.3325    2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8572   -3.0691    1.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3446   -1.6323    2.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 12 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  2 27  1  0
 27 28  1  0
 27 29  1  0
 15  7  1  0
 24 17  1  0
 15 10  1  0
 26 11  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  6
  6 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  1
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  1
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 16 50  1  0
 16 51  1  0
 16 52  1  0
 18 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  1
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  1
 25 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  6
 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
24-Methylene-5alpha-cholest-8-en-3beta-ol	ChEBI
24-Methylene-cholest-8-en-3beta-ol	ChEBI
delta-8(24),28-Ergostadienol	ChEBI
24-Methylene-5a-cholest-8-en-3b-ol	Generator
24-Methylene-5α-cholest-8-en-3β-ol	Generator
24-Methylene-cholest-8-en-3b-ol	Generator
24-Methylene-cholest-8-en-3β-ol	Generator
Δ-8(24),28-ergostadienol	Generator
(3beta)-Isomer OF fecosterol	HMDB

Chemical Formula

C₂₈H₄₆O

Average Mass

398.6642 Da

Monoisotopic Mass

398.35487 Da

IUPAC Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18,20-22,24-25,29H,3,7-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,27+,28-/m1/s1

InChI Key

SLQKYSPHBZMASJ-QKPORZECSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Botrytis cinerea	-	KNApSAcK
Eutypa lata	LOTUS Database	35616633
Leptoshaeria maculans	-	KNApSAcK
Leptosphaeria maculans	LOTUS Database	35616633
Neurospora crassa	NPAtlas	4282021
Zea mays	LOTUS Database	35616633

Species Where Detected

Species Name	Source	Reference
Candida albicans	KNApSAcK Database	22123792
Candida utilis	KNApSAcK Database	22123792
Lobaria pulmonaria	KNApSAcK Database	22123792
Lobaria scobiculata	KNApSAcK Database	22123792
Pichia sp	KNApSAcK Database	22123792
Saccharomyces carlsbergensis	KNApSAcK Database	22123792
Saccharomyces cerevisiae	KNApSAcK Database	22123792
Torulopsis glabrata	KNApSAcK Database	22123792
Usnea longissima	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergosterols and derivatives

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.65	ALOGPS
logP	7.01	ChemAxon
logS	-5.7	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	5	ChemAxon
Refractivity	124.68 m³·mol⁻¹	ChemAxon
Polarizability	50.59 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

External Links

NPAtlas ID

NPA014748

HMDB ID

HMDB0304351

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Fecosterol

METLIN ID

Not Available

PubChem Compound

440371

PDB ID

Not Available

ChEBI ID

17038

Good Scents ID

Not Available

References

General References

Morris DC, Safe S, Subden RE: Detection of the ergosterol and episterol isomers lichesterol and fecosterol in nystatin-resistant mutants of Neurospora crassa. Biochem Genet. 1974 Dec;12(6):459-66. doi: 10.1007/BF00486063. [PubMed:4282021 ]
Ganapathy K, Kanagasabai R, Nguyen TT, Nes WD: Purification, characterization and inhibition of sterol C24-methyltransferase from Candida albicans. Arch Biochem Biophys. 2011 Jan 15;505(2):194-201. doi: 10.1016/j.abb.2010.10.008. Epub 2010 Oct 12. [PubMed:20946868 ]
Yabusaki Y, Nishino T, Ariga N, Katsuki H: Studies on delta8-delta7 isomerization and methyl transfer of sterols in ergosterol biosynthesis of yeast. J Biochem. 1979 Jun;85(6):1531-7. doi: 10.1093/oxfordjournals.jbchem.a132483. [PubMed:378990 ]
Qi Y, Liu H, Yu J, Chen X, Liu L: Med15B Regulates Acid Stress Response and Tolerance in Candida glabrata by Altering Membrane Lipid Composition. Appl Environ Microbiol. 2017 Aug 31;83(18). pii: AEM.01128-17. doi: 10.1128/AEM.01128-17. Print 2017 Sep 15. [PubMed:28710262 ]

Showing NP-Card for Fecosterol (NP0021362)

MOL for NP0021362 (Fecosterol)

3D MOL for NP0021362 (Fecosterol)

3D SDF for NP0021362 (Fecosterol)

3D-SDF for NP0021362 (Fecosterol)

PDB for NP0021362 (Fecosterol)

3D PDB for NP0021362 (Fecosterol)

SMILES for NP0021362 (Fecosterol)

INCHI for NP0021362 (Fecosterol)

Structure for NP0021362 (Fecosterol)

3D Structure for NP0021362 (Fecosterol)