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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-22 21:09:43 UTC

Update Date

2021-09-22 21:09:43 UTC

HMDB ID

HMDB0301795

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-epi-6-Deoxocastasterone

Description

3-epi-6-deoxocastasterone belongs to tetrahydroxy bile acids, alcohols and derivatives class of compounds. Those are prenol lipids structurally characterized by a bile acid or alcohol which bears four hydroxyl groups. 3-epi-6-deoxocastasterone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 3-epi-6-deoxocastasterone can be found in common bean, green bean, and yellow wax bean, which makes 3-epi-6-deoxocastasterone a potential biomarker for the consumption of these food products.

Structure

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


  Mrv0541 02241212152D          

 33 36  0  0  0  0            999 V2000
   -1.5911   -2.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3055   -3.0053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3055   -3.8304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5911   -4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8766   -3.8304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8766   -3.0053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1621   -2.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1621   -4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5523   -3.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5523   -3.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5523   -1.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1621   -1.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2668   -2.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2668   -1.7678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0514   -1.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0514   -2.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5363   -2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064   -0.7283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.3683    0.2278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6654   -1.1699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.4723   -0.9984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7273   -0.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0244   -1.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7694   -2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0200   -4.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200   -2.5929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8313   -1.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2941   -0.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
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 11 14  1  0  0  0  0
 13 16  1  0  0  0  0
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 15 18  1  0  0  0  0
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 18 20  1  6  0  0  0
 19 21  1  1  0  0  0
 19 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
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 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
  6 28  1  1  0  0  0
  5 29  1  6  0  0  0
  3 30  1  1  0  0  0
  2 31  1  6  0  0  0
 26 32  1  0  0  0  0
 14 33  1  1  0  0  0
M  END

HMDB0301795
     RDKit          3D
3-epi-6-Deoxocastasterone
 82 85  0  0  0  0  0  0  0  0999 V2000
    6.5265   -1.4460    0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 81  1  0
 32 82  1  0
M  END


  Mrv0541 02241212152D          

 33 36  0  0  0  0            999 V2000
   -1.5911   -2.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3055   -3.0053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
 19 21  1  1  0  0  0
 19 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
  6 28  1  1  0  0  0
  5 29  1  6  0  0  0
  3 30  1  1  0  0  0
  2 31  1  6  0  0  0
 26 32  1  0  0  0  0
 14 33  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0301795

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CCC3C4CCC([C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)[C@@]4(C)CCC3[C@@]1(C)C[C@@H](O)[C@H](O)C2

> <INCHI_IDENTIFIER>
InChI=1S/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3/t16-,17-,18-,19?,20?,21?,22?,23+,24+,25+,26+,27+,28-/m0/s1

> <INCHI_KEY>
VXBLCLVRWCLEOX-PESMJTJASA-N

> <FORMULA>
C28H50O4

> <MOLECULAR_WEIGHT>
450.6942

> <EXACT_MASS>
450.370910088

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
54.757041643769476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R,5R,7S,15S)-14-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-4,5-diol

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
4.424869327333334

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.056499775141976

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.457880230015501

> <JCHEM_PKA_STRONGEST_BASIC>
-3.148853305169803

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
128.5536

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R,5R,7S,15S)-14-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-4,5-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301795
     RDKit          3D
3-epi-6-Deoxocastasterone
 82 85  0  0  0  0  0  0  0  0999 V2000
    6.5265   -1.4460    0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6148   -0.4586    0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4279    0.6099    1.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6893    0.1513   -0.0641 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7749    1.1665    0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988   -0.8321   -0.7706 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4337   -1.8135   -1.4712 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6764   -1.3047    0.1362 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2617   -2.2448    1.0245 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390   -1.9225   -0.6280 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1038   -3.1113   -1.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3885   -2.3357    0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6829   -3.0365   -0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9050   -3.0244    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8859   -1.5797    0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284   -0.6816   -0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0379   -0.8165   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8239    0.1099   -0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0199    1.2756   -1.4032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8864    2.3707   -1.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9070    3.3583   -2.6146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5243    4.2942   -3.3987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1801    4.0046   -1.4578 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2609    4.9448   -1.9794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4186    3.0502   -0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1283    1.7732   -0.2919 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9271    2.0063    0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0670    0.7198   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3416    0.8709    1.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0304    0.0693    0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4007   -1.3664    0.9627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2377   -1.7945    2.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2940   -2.4993    0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798   -1.2155   -0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5806   -1.2200    0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0476   -0.9772    1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4211    0.1547    1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5392    1.4820    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9854    0.8704    2.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2638    0.7279   -0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3210    2.1403    0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8710    1.3035    0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5496    0.8790    1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2466   -0.1960   -1.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7449   -1.4683   -2.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3359   -0.5080    0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9496   -2.7864    0.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471   -1.2071   -1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5360   -2.7414   -2.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9182   -3.6251   -0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2970   -3.8133   -1.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625   -3.1890    0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9179   -2.4994   -1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4577   -4.0810   -0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7659   -3.6913    1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8159   -3.2017   -0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4858   -1.5477    1.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3249   -1.0694   -1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3099   -0.7354    1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3098   -1.8521   -0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7816    0.4227   -0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1851   -0.4247   -1.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3471    0.9291   -2.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4156    2.9323   -1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5656    1.9293   -2.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1607    2.7317   -3.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1677    4.2035   -4.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9417    4.5997   -0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5753    5.0717   -1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1585    3.5635    0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4326    2.8448   -1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8589    3.0746    1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5785    1.4000    1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0094    1.8163    0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2958    0.9174   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1243    1.9122    1.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8468    0.3454    2.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3854    0.5092    0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6006    0.3844    1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3398   -2.8867    2.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141   -1.4092    2.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0595   -1.3074    3.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  1
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  1
 31 12  1  0
 31 15  1  0
 28 16  1  0
 26 19  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  6
  5 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  6
  7 45  1  0
  8 46  1  1
  9 47  1  0
 10 48  1  6
 11 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  6
 20 64  1  0
 20 65  1  0
 21 66  1  6
 22 67  1  0
 23 68  1  1
 24 69  1  0
 25 70  1  0
 25 71  1  0
 27 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
 30 79  1  0
 32 80  1  0
 32 81  1  0
 32 82  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.970  -4.840   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.304  -5.610   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.304  -7.150   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.970  -7.920   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.636  -7.150   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.636  -5.610   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.303  -4.840   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.303  -7.920   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.031  -7.150   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.031  -5.610   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.031  -2.530   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.303  -3.300   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.365  -4.840   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.365  -3.300   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.829  -2.824   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.829  -5.316   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.734  -4.070   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.305  -1.359   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.812  -1.039   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.275  -0.215   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.287   0.425   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.842  -2.184   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.366  -3.648   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.348  -1.864   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.824  -0.399   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.379  -3.008   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.903  -4.473   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.636  -4.070   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0      -1.636  -8.690   0.000  0.00  0.00           H+0
HETATM   30  O   UNK     0      -5.637  -7.920   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -5.637  -4.840   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.885  -2.688   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.416  -1.603   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   31                                                  
CONECT    3    2    4   30                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8   29                                             
CONECT    6    1    7    5   28                                             
CONECT    7    6   10   12                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   13    7                                                  
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   10   16   14                                                  
CONECT   14   11   13   15   33                                             
CONECT   15   14   17   18                                                  
CONECT   16   13   17                                                       
CONECT   17   15   16                                                       
CONECT   18   15   19   20                                                  
CONECT   19   18   21   22                                                  
CONECT   20   18                                                            
CONECT   21   19                                                            
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   32                                                  
CONECT   27   26                                                            
CONECT   28    6                                                            
CONECT   29    5                                                            
CONECT   30    3                                                            
CONECT   31    2                                                            
CONECT   32   26                                                            
CONECT   33   14                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0301795
HETATM    1  C1  UNL     1       6.526  -1.446   0.288  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.615  -0.459   0.943  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.428   0.610   1.667  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.689   0.151  -0.064  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.775   1.167   0.621  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.799  -0.832  -0.771  1.00  0.00           C  
HETATM    7  O1  UNL     1       4.434  -1.813  -1.471  1.00  0.00           O  
HETATM    8  C7  UNL     1       2.676  -1.305   0.136  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.262  -2.245   1.024  1.00  0.00           O  
HETATM   10  C8  UNL     1       1.539  -1.922  -0.628  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.104  -3.111  -1.388  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.389  -2.336   0.204  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.683  -3.037  -0.671  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.905  -3.024   0.239  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.886  -1.580   0.745  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.528  -0.682  -0.266  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.038  -0.816  -0.079  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.824   0.110  -0.945  1.00  0.00           C  
HETATM   19  C17 UNL     1      -4.020   1.276  -1.403  1.00  0.00           C  
HETATM   20  C18 UNL     1      -4.886   2.371  -1.987  1.00  0.00           C  
HETATM   21  C19 UNL     1      -3.907   3.358  -2.615  1.00  0.00           C  
HETATM   22  O3  UNL     1      -4.524   4.294  -3.399  1.00  0.00           O  
HETATM   23  C20 UNL     1      -3.180   4.005  -1.458  1.00  0.00           C  
HETATM   24  O4  UNL     1      -2.261   4.945  -1.979  1.00  0.00           O  
HETATM   25  C21 UNL     1      -2.419   3.050  -0.624  1.00  0.00           C  
HETATM   26  C22 UNL     1      -3.128   1.773  -0.292  1.00  0.00           C  
HETATM   27  C23 UNL     1      -3.927   2.006   0.990  1.00  0.00           C  
HETATM   28  C24 UNL     1      -2.067   0.720  -0.094  1.00  0.00           C  
HETATM   29  C25 UNL     1      -1.342   0.871   1.222  1.00  0.00           C  
HETATM   30  C26 UNL     1      -0.030   0.069   0.978  1.00  0.00           C  
HETATM   31  C27 UNL     1      -0.401  -1.366   0.963  1.00  0.00           C  
HETATM   32  C28 UNL     1      -0.238  -1.795   2.460  1.00  0.00           C  
HETATM   33  H1  UNL     1       6.294  -2.499   0.469  1.00  0.00           H  
HETATM   34  H2  UNL     1       6.580  -1.215  -0.817  1.00  0.00           H  
HETATM   35  H3  UNL     1       7.581  -1.220   0.632  1.00  0.00           H  
HETATM   36  H4  UNL     1       5.048  -0.977   1.743  1.00  0.00           H  
HETATM   37  H5  UNL     1       7.421   0.155   1.868  1.00  0.00           H  
HETATM   38  H6  UNL     1       6.539   1.482   0.991  1.00  0.00           H  
HETATM   39  H7  UNL     1       5.985   0.870   2.632  1.00  0.00           H  
HETATM   40  H8  UNL     1       5.264   0.728  -0.826  1.00  0.00           H  
HETATM   41  H9  UNL     1       4.321   2.140   0.652  1.00  0.00           H  
HETATM   42  H10 UNL     1       2.871   1.303   0.027  1.00  0.00           H  
HETATM   43  H11 UNL     1       3.550   0.879   1.665  1.00  0.00           H  
HETATM   44  H12 UNL     1       3.247  -0.196  -1.547  1.00  0.00           H  
HETATM   45  H13 UNL     1       4.745  -1.468  -2.351  1.00  0.00           H  
HETATM   46  H14 UNL     1       2.336  -0.508   0.795  1.00  0.00           H  
HETATM   47  H15 UNL     1       3.950  -2.786   0.618  1.00  0.00           H  
HETATM   48  H16 UNL     1       1.247  -1.207  -1.448  1.00  0.00           H  
HETATM   49  H17 UNL     1       2.536  -2.741  -2.367  1.00  0.00           H  
HETATM   50  H18 UNL     1       2.918  -3.625  -0.885  1.00  0.00           H  
HETATM   51  H19 UNL     1       1.297  -3.813  -1.738  1.00  0.00           H  
HETATM   52  H20 UNL     1       0.762  -3.189   0.845  1.00  0.00           H  
HETATM   53  H21 UNL     1      -0.918  -2.499  -1.571  1.00  0.00           H  
HETATM   54  H22 UNL     1      -0.458  -4.081  -0.858  1.00  0.00           H  
HETATM   55  H23 UNL     1      -1.766  -3.691   1.097  1.00  0.00           H  
HETATM   56  H24 UNL     1      -2.816  -3.202  -0.328  1.00  0.00           H  
HETATM   57  H25 UNL     1      -2.486  -1.548   1.660  1.00  0.00           H  
HETATM   58  H26 UNL     1      -2.325  -1.069  -1.283  1.00  0.00           H  
HETATM   59  H27 UNL     1      -4.310  -0.735   1.011  1.00  0.00           H  
HETATM   60  H28 UNL     1      -4.310  -1.852  -0.364  1.00  0.00           H  
HETATM   61  H29 UNL     1      -5.782   0.423  -0.437  1.00  0.00           H  
HETATM   62  H30 UNL     1      -5.185  -0.425  -1.872  1.00  0.00           H  
HETATM   63  H31 UNL     1      -3.347   0.929  -2.223  1.00  0.00           H  
HETATM   64  H32 UNL     1      -5.416   2.932  -1.170  1.00  0.00           H  
HETATM   65  H33 UNL     1      -5.566   1.929  -2.713  1.00  0.00           H  
HETATM   66  H34 UNL     1      -3.161   2.732  -3.177  1.00  0.00           H  
HETATM   67  H35 UNL     1      -4.168   4.204  -4.330  1.00  0.00           H  
HETATM   68  H36 UNL     1      -3.942   4.600  -0.900  1.00  0.00           H  
HETATM   69  H37 UNL     1      -1.575   5.072  -1.275  1.00  0.00           H  
HETATM   70  H38 UNL     1      -2.158   3.563   0.340  1.00  0.00           H  
HETATM   71  H39 UNL     1      -1.433   2.845  -1.114  1.00  0.00           H  
HETATM   72  H40 UNL     1      -3.859   3.075   1.319  1.00  0.00           H  
HETATM   73  H41 UNL     1      -3.578   1.400   1.825  1.00  0.00           H  
HETATM   74  H42 UNL     1      -5.009   1.816   0.838  1.00  0.00           H  
HETATM   75  H43 UNL     1      -1.296   0.917  -0.897  1.00  0.00           H  
HETATM   76  H44 UNL     1      -1.124   1.912   1.458  1.00  0.00           H  
HETATM   77  H45 UNL     1      -1.847   0.345   2.055  1.00  0.00           H  
HETATM   78  H46 UNL     1       0.385   0.509   0.088  1.00  0.00           H  
HETATM   79  H47 UNL     1       0.601   0.384   1.862  1.00  0.00           H  
HETATM   80  H48 UNL     1      -0.340  -2.887   2.463  1.00  0.00           H  
HETATM   81  H49 UNL     1       0.714  -1.409   2.833  1.00  0.00           H  
HETATM   82  H50 UNL     1      -1.060  -1.307   3.022  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    4   36
CONECT    3   37   38   39
CONECT    4    5    6   40
CONECT    5   41   42   43
CONECT    6    7    8   44
CONECT    7   45
CONECT    8    9   10   46
CONECT    9   47
CONECT   10   11   12   48
CONECT   11   49   50   51
CONECT   12   13   31   52
CONECT   13   14   53   54
CONECT   14   15   55   56
CONECT   15   16   31   57
CONECT   16   17   28   58
CONECT   17   18   59   60
CONECT   18   19   61   62
CONECT   19   20   26   63
CONECT   20   21   64   65
CONECT   21   22   23   66
CONECT   22   67
CONECT   23   24   25   68
CONECT   24   69
CONECT   25   26   70   71
CONECT   26   27   28
CONECT   27   72   73   74
CONECT   28   29   75
CONECT   29   30   76   77
CONECT   30   31   78   79
CONECT   31   32
CONECT   32   80   81   82
END

HMDB0301795
     RDKit          3D
3-epi-6-Deoxocastasterone
 82 85  0  0  0  0  0  0  0  0999 V2000
    6.5265   -1.4460    0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6148   -0.4586    0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4279    0.6099    1.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6893    0.1513   -0.0641 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7749    1.1665    0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988   -0.8321   -0.7706 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4337   -1.8135   -1.4712 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6764   -1.3047    0.1362 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2617   -2.2448    1.0245 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390   -1.9225   -0.6280 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1038   -3.1113   -1.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3885   -2.3357    0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6829   -3.0365   -0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9050   -3.0244    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8859   -1.5797    0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284   -0.6816   -0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0379   -0.8165   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8239    0.1099   -0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0199    1.2756   -1.4032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8864    2.3707   -1.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9070    3.3583   -2.6146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5243    4.2942   -3.3987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1801    4.0046   -1.4578 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2609    4.9448   -1.9794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4186    3.0502   -0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1283    1.7732   -0.2919 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9271    2.0063    0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0670    0.7198   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3416    0.8709    1.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0304    0.0693    0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4007   -1.3664    0.9627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2377   -1.7945    2.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2940   -2.4993    0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798   -1.2155   -0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5806   -1.2200    0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0476   -0.9772    1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4211    0.1547    1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5392    1.4820    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9854    0.8704    2.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2638    0.7279   -0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3210    2.1403    0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8710    1.3035    0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5496    0.8790    1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2466   -0.1960   -1.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7449   -1.4683   -2.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3359   -0.5080    0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9496   -2.7864    0.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471   -1.2071   -1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5360   -2.7414   -2.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9182   -3.6251   -0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2970   -3.8133   -1.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625   -3.1890    0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9179   -2.4994   -1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4577   -4.0810   -0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7659   -3.6913    1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8159   -3.2017   -0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4858   -1.5477    1.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3249   -1.0694   -1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3099   -0.7354    1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3098   -1.8521   -0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7816    0.4227   -0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1851   -0.4247   -1.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3471    0.9291   -2.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4156    2.9323   -1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5656    1.9293   -2.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1607    2.7317   -3.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1677    4.2035   -4.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9417    4.5997   -0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5753    5.0717   -1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1585    3.5635    0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4326    2.8448   -1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8589    3.0746    1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5785    1.4000    1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0094    1.8163    0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2958    0.9174   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1243    1.9122    1.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8468    0.3454    2.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3854    0.5092    0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6006    0.3844    1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3398   -2.8867    2.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141   -1.4092    2.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0595   -1.3074    3.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
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 25 26  1  0
 26 27  1  1
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  1
 31 12  1  0
 31 15  1  0
 28 16  1  0
 26 19  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  6
  5 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  6
  7 45  1  0
  8 46  1  1
  9 47  1  0
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 12 52  1  0
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 18 62  1  0
 19 63  1  6
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 27 73  1  0
 27 74  1  0
 28 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
 30 79  1  0
 32 80  1  0
 32 81  1  0
 32 82  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₅₀O₄

Average Molecular Weight

450.6942

Monoisotopic Molecular Weight

450.370910088

IUPAC Name

(2S,4R,5R,7S,15S)-14-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-4,5-diol

Traditional Name

(2S,4R,5R,7S,15S)-14-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-4,5-diol

CAS Registry Number

Not Available

SMILES

[H][C@@]12CCC3C4CCC([C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)[C@@]4(C)CCC3[C@@]1(C)C[C@@H](O)[C@H](O)C2

InChI Identifier

InChI=1S/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3/t16-,17-,18-,19?,20?,21?,22?,23+,24+,25+,26+,27+,28-/m0/s1

InChI Key

VXBLCLVRWCLEOX-PESMJTJASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears four hydroxyl groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Tetrahydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Ergosterol-skeleton
Ergostane-skeleton
Tetrahydroxy bile acid, alcohol, or derivatives
23-hydroxysteroid
22-hydroxysteroid
3-hydroxysteroid
2-hydroxysteroid
3-beta-hydroxysteroid
Hydroxysteroid
Cyclic alcohol
Secondary alcohol
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.7	ALOGPS
logP	4.42	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	13.46	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	80.92 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	128.55 m³·mol⁻¹	ChemAxon
Polarizability	54.76 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	214.339	32859911
AllCCS	[M+H-H2O]+	212.609	32859911
AllCCS	[M+Na]+	216.369	32859911
AllCCS	[M+NH4]+	215.919	32859911
AllCCS	[M-H]-	208.262	32859911
AllCCS	[M+Na-2H]-	210.751	32859911
AllCCS	[M+HCOO]-	213.641	32859911
DeepCCS	[M-2H]-	251.353	30932474
DeepCCS	[M+Na]+	225.784	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-epi-6-Deoxocastasterone 10V, Positive-QTOF	splash10-0ue9-0102900000-1a2ab3e4929370c864a9	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-epi-6-Deoxocastasterone 20V, Positive-QTOF	splash10-0fz9-6209400000-cfbc933808f2abf965fe	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-epi-6-Deoxocastasterone 40V, Positive-QTOF	splash10-0udi-9457200000-9e8ba0989a95d0b739d0	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-epi-6-Deoxocastasterone 10V, Negative-QTOF	splash10-0002-0001900000-d94aed4a6c35dbe42f0f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-epi-6-Deoxocastasterone 20V, Negative-QTOF	splash10-00rt-5308900000-f118dba5bdfc90592ab8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-epi-6-Deoxocastasterone 40V, Negative-QTOF	splash10-0601-9208100000-93a0ead28648bb8fc0c0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-epi-6-Deoxocastasterone 10V, Positive-QTOF	splash10-0uxr-0029500000-c62f0093e0e9e4320583	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-epi-6-Deoxocastasterone 20V, Positive-QTOF	splash10-0v7i-5159300000-c2e887916614f3f84db0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-epi-6-Deoxocastasterone 40V, Positive-QTOF	splash10-05u6-9221000000-0abe020aee9ebe6673ca	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-epi-6-Deoxocastasterone 10V, Negative-QTOF	splash10-0002-0000900000-968811c142f0d72bf881	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-epi-6-Deoxocastasterone 20V, Negative-QTOF	splash10-0002-1101900000-84a0ee95c0108fe143c4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-epi-6-Deoxocastasterone 40V, Negative-QTOF	splash10-000t-4005900000-ff844fa29d951050d96c	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001419

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 3-epi-6-Deoxocastasterone (HMDB0301795)

MOL for HMDB0301795 (3-epi-6-Deoxocastasterone)

3D MOL for HMDB0301795 (3-epi-6-Deoxocastasterone)

3D SDF for HMDB0301795 (3-epi-6-Deoxocastasterone)

3D-SDF for HMDB0301795 (3-epi-6-Deoxocastasterone)

PDB for HMDB0301795 (3-epi-6-Deoxocastasterone)

3D PDB for HMDB0301795 (3-epi-6-Deoxocastasterone)

SMILES for HMDB0301795 (3-epi-6-Deoxocastasterone)

INCHI for HMDB0301795 (3-epi-6-Deoxocastasterone)

Structure for HMDB0301795 (3-epi-6-Deoxocastasterone)

3D Structure for HMDB0301795 (3-epi-6-Deoxocastasterone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra