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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:16:07 UTC

Update Date

2022-03-07 02:54:05 UTC

HMDB ID

HMDB0034423

Secondary Accession Numbers

HMDB34423

Metabolite Identification

Common Name

2-Deoxycastasterone

Description

2-Deoxycastasterone, also known as typhasterol, belongs to the class of organic compounds known as trihydroxy bile acids, alcohols, and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups. Thus, 2-deoxycastasterone is considered to be a sterol lipid molecule. 2-Deoxycastasterone is found in cereals and cereal products. 2-Deoxycastasterone is a constituent of green tea (Thea sinensis) and wheat grains (Triticum aestivum).

Structure

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


  Mrv1652306182020112D          

 37 40  0  0  0  0            999 V2000
 9999.976210001.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8391 9999.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5515 9997.0766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6978 9997.9057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2638 9999.9734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5515 9998.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9762 9998.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8391 9997.4922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1260 9999.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4115 9999.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4115 9998.3202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.1260 9997.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.264410000.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.549910000.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5499 9999.5662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.2644 9999.1538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.8374 9999.1453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.8374 9998.3202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.5519 9997.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2664 9998.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.978910000.3912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.9788 9999.5662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.7635 9999.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.2483 9999.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.763510000.6462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.763510001.4712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.479210001.8817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.049910001.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.192810001.4712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.479210002.7067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.908510001.8817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.192810000.6462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.624210001.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.908510002.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.337810001.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.624210000.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.479210001.0567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0
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 13 14  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11  4  1  6  0  0  0
 19  3  2  0  0  0  0
 12 18  1  0  0  0  0
 18  8  1  6  0  0  0
  9 17  1  0  0  0  0
 17  2  1  1  0  0  0
 15 17  1  0  0  0  0
 15  6  1  6  0  0  0
 20 16  1  0  0  0  0
 16  5  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 37  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  1  6  0  0  0
 27 29  1  0  0  0  0
 27 30  1  1  0  0  0
 29 31  1  0  0  0  0
 29 32  1  1  0  0  0
 31 33  1  0  0  0  0
 31 34  1  1  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 25 21  1  0  0  0  0
 25 24  1  0  0  0  0
 16 22  1  0  0  0  0
 22  7  1  6  0  0  0
 13 21  1  0  0  0  0
 21  1  1  1  0  0  0
M  END

HMDB0034423
     RDKit          3D
2-Deoxycastasterone
 80 83  0  0  0  0  0  0  0  0999 V2000
   -6.6923   -0.7691   -2.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0806   -0.7749   -0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2521    1.2653    0.1972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4887   -0.3454    0.6400 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4895   -0.1285    2.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3014    0.3403   -0.0480 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4940    1.8052    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0844   -0.2453    0.5389 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1486   -1.7488    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0577   -1.0806    0.5143 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4928   -1.0086    0.1685 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2133   -2.0986    0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6213   -2.0807    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1519   -3.0374   -0.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3017   -0.7401    0.6076 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.1291    0.2866    0.5258 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2814    1.4912    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3739    0.3294   -1.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6132    0.2879   -2.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7326   -1.6889   -0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6680    1.6543   -0.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6042    2.4503   -0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3807   -0.8893   -1.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2025    0.7390   -2.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4608    0.6329   -1.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746    0.2814    1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835    1.8272   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  6  7  1  0
  6  8  1  0
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 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 32 78  1  0
 32 79  1  0
 32 80  1  0
M  END


  Mrv1652306182020112D          

 37 40  0  0  0  0            999 V2000
 9999.976210001.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8391 9999.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5515 9997.0766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6978 9997.9057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2638 9999.9734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5515 9998.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9762 9998.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8391 9997.4922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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10001.2483 9999.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.763510000.6462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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10001.479210001.8817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11  4  1  6  0  0  0
 19  3  2  0  0  0  0
 12 18  1  0  0  0  0
 18  8  1  6  0  0  0
  9 17  1  0  0  0  0
 17  2  1  1  0  0  0
 15 17  1  0  0  0  0
 15  6  1  6  0  0  0
 20 16  1  0  0  0  0
 16  5  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 37  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  1  6  0  0  0
 27 29  1  0  0  0  0
 27 30  1  1  0  0  0
 29 31  1  0  0  0  0
 29 32  1  1  0  0  0
 31 33  1  0  0  0  0
 31 34  1  1  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 25 21  1  0  0  0  0
 25 24  1  0  0  0  0
 16 22  1  0  0  0  0
 22  7  1  6  0  0  0
 13 21  1  0  0  0  0
 21  1  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0034423

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1

> <INCHI_KEY>
SBSXXCCMIWEPEE-SELDZKRUSA-N

> <FORMULA>
C28H48O4

> <MOLECULAR_WEIGHT>
448.688

> <EXACT_MASS>
448.355260026

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
54.04643122128781

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5R,7S,10S,11S,14R,15S)-14-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-one

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
4.576522391

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.861077440618988

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.644363838141157

> <JCHEM_PKA_STRONGEST_BASIC>
-2.696313461282922

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
127.8594

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5R,7S,10S,11S,14R,15S)-14-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034423
     RDKit          3D
2-Deoxycastasterone
 80 83  0  0  0  0  0  0  0  0999 V2000
   -6.6923   -0.7691   -2.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0806   -0.7749   -0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9117    0.3998   -0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8903   -1.0082    0.3553 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3568   -0.9979    1.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8031   -0.0349    0.0240 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2521    1.2653    0.1972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4887   -0.3454    0.6400 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4895   -0.1285    2.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3014    0.3403   -0.0480 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4940    1.8052    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0844   -0.2453    0.5389 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1486   -1.7488    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2711   -2.1763   -0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0577   -1.0806    0.5143 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4928   -1.0086    0.1685 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2133   -2.0986    0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6213   -2.0807    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1519   -3.0374   -0.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3017   -0.7401    0.6076 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7432   -0.7688    0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2806    0.3693   -0.5021 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6183    0.5845   -0.0837 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5648    1.6555   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2076    1.6445    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4957    0.3414   -0.0723 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3954    0.1765   -1.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1291    0.2866    0.5258 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2814    1.4912    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974    1.2780    0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2452    0.1474    0.0555 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3739    0.3294   -1.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6132    0.2879   -2.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8091   -1.3750   -2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5244   -1.2089   -2.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7326   -1.6889   -0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9848    0.1218    0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9712    1.1107   -1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5320    0.9523    0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5278   -2.0489    0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4584   -0.7613    1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8583   -0.2731    2.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2486   -1.9914    2.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6499   -0.1304   -1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6680    1.6543   -0.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3629   -1.4720    0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9289    0.6134    2.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3277    0.0625   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8924    2.1813    0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3066    2.0523   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6390    2.4010   -0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1121   -0.1443    1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5663   -2.3068    1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7246   -1.8894   -0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4863   -3.1878    0.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4560   -2.1875   -1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8702   -1.1261    1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6407   -1.3266   -0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7325   -3.0676    0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2338   -1.7519    2.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2133   -0.5223    1.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9244   -1.7355   -0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3722   -0.9229    1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4185    0.0314   -1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1812    0.8926   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5289    2.1191   -1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1646    2.4144    0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6042    2.4503   -0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411    1.8836    1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3807   -0.8893   -1.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2025    0.7390   -2.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4608    0.6329   -1.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746    0.2814    1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835    1.8272   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7259    2.3390    0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403    0.9663    1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3860    2.2256    0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431   -0.2353   -1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5032   -0.0576   -1.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5278    1.3842   -1.7366 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  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  6
 31 12  1  0
 31 15  1  0
 28 16  1  0
 26 20  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  1
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  1
 16 58  1  6
 17 59  1  0
 17 60  1  0
 20 61  1  1
 21 62  1  0
 21 63  1  0
 22 64  1  6
 23 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 25 69  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  1
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 32 78  1  0
 32 79  1  0
 32 80  1  0
M  END

HEADER    PROTEIN                                 18-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-JUN-20         0                                  
HETATM    1  C   UNK     0    8666.6228668.946   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8662.6338666.617   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0    8663.9638661.210   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0    8658.6368662.757   0.000  0.00  0.00           O+0
HETATM    5  H   UNK     0    8665.2928666.617   0.000  0.00  0.00           H+0
HETATM    6  H   UNK     0    8663.9638664.313   0.000  0.00  0.00           H+0
HETATM    7  H   UNK     0    8666.6228664.313   0.000  0.00  0.00           H+0
HETATM    8  H   UNK     0    8662.6338661.985   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0    8661.3028665.841   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8659.9688665.071   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8659.9688663.531   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8661.3028662.761   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8665.2948668.167   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8663.9608667.397   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8663.9608665.857   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8665.2948665.087   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8662.6308665.071   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8662.6308663.531   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8663.9648662.761   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8665.2978663.531   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8666.6278667.397   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8666.6278665.857   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8668.0928665.381   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8668.9978666.627   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8668.0928667.873   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8668.0928669.413   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8669.4288670.179   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8666.7608670.179   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8670.7608669.413   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0    8669.4288671.719   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0    8672.0968670.179   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0    8670.7608667.873   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0    8673.4328669.413   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8672.0968671.719   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    8674.7648670.179   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    8673.4328667.873   0.000  0.00  0.00           C+0
HETATM   37  H   UNK     0    8669.4288668.639   0.000  0.00  0.00           H+0
CONECT    1   21                                                            
CONECT    2   17                                                            
CONECT    3   19                                                            
CONECT    4   11                                                            
CONECT    5   16                                                            
CONECT    6   15                                                            
CONECT    7   22                                                            
CONECT    8   18                                                            
CONECT    9   10   17                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12    4                                                  
CONECT   12   11   18                                                       
CONECT   13   14   21                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17    6                                             
CONECT   16   15   20    5   22                                             
CONECT   17   18    9    2   15                                             
CONECT   18   17   19   12    8                                             
CONECT   19   18   20    3                                                  
CONECT   20   19   16                                                       
CONECT   21   22   25   13    1                                             
CONECT   22   21   23   16    7                                             
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   26   37   21   24                                             
CONECT   26   25   27   28                                                  
CONECT   27   26   29   30                                                  
CONECT   28   26                                                            
CONECT   29   27   31   32                                                  
CONECT   30   27                                                            
CONECT   31   29   33   34                                                  
CONECT   32   29                                                            
CONECT   33   31   35   36                                                  
CONECT   34   31                                                            
CONECT   35   33                                                            
CONECT   36   33                                                            
CONECT   37   25                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0034423
HETATM    1  C1  UNL     1      -6.692  -0.769  -2.015  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.081  -0.775  -0.552  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.912   0.400  -0.154  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.890  -1.008   0.355  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.357  -0.998   1.755  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.803  -0.035   0.024  1.00  0.00           C  
HETATM    7  O1  UNL     1      -5.252   1.265   0.197  1.00  0.00           O  
HETATM    8  C7  UNL     1      -3.489  -0.345   0.640  1.00  0.00           C  
HETATM    9  O2  UNL     1      -3.490  -0.128   2.014  1.00  0.00           O  
HETATM   10  C8  UNL     1      -2.301   0.340  -0.048  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.494   1.805   0.023  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.084  -0.245   0.539  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.149  -1.749   0.230  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.271  -2.176  -0.104  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.058  -1.081   0.514  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.493  -1.009   0.169  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.213  -2.099   0.983  1.00  0.00           C  
HETATM   18  C16 UNL     1       4.621  -2.081   0.456  1.00  0.00           C  
HETATM   19  O3  UNL     1       5.152  -3.037  -0.037  1.00  0.00           O  
HETATM   20  C17 UNL     1       5.302  -0.740   0.608  1.00  0.00           C  
HETATM   21  C18 UNL     1       6.743  -0.769   0.278  1.00  0.00           C  
HETATM   22  C19 UNL     1       7.281   0.369  -0.502  1.00  0.00           C  
HETATM   23  O4  UNL     1       8.618   0.585  -0.084  1.00  0.00           O  
HETATM   24  C20 UNL     1       6.565   1.656  -0.385  1.00  0.00           C  
HETATM   25  C21 UNL     1       5.208   1.645   0.203  1.00  0.00           C  
HETATM   26  C22 UNL     1       4.496   0.341  -0.072  1.00  0.00           C  
HETATM   27  C23 UNL     1       4.395   0.176  -1.551  1.00  0.00           C  
HETATM   28  C24 UNL     1       3.129   0.287   0.526  1.00  0.00           C  
HETATM   29  C25 UNL     1       2.281   1.491   0.233  1.00  0.00           C  
HETATM   30  C26 UNL     1       0.897   1.278   0.813  1.00  0.00           C  
HETATM   31  C27 UNL     1       0.245   0.147   0.055  1.00  0.00           C  
HETATM   32  C28 UNL     1       0.374   0.329  -1.419  1.00  0.00           C  
HETATM   33  H1  UNL     1      -6.613   0.288  -2.343  1.00  0.00           H  
HETATM   34  H2  UNL     1      -5.809  -1.375  -2.221  1.00  0.00           H  
HETATM   35  H3  UNL     1      -7.524  -1.209  -2.635  1.00  0.00           H  
HETATM   36  H4  UNL     1      -7.733  -1.689  -0.423  1.00  0.00           H  
HETATM   37  H5  UNL     1      -8.985   0.122   0.060  1.00  0.00           H  
HETATM   38  H6  UNL     1      -7.971   1.111  -1.003  1.00  0.00           H  
HETATM   39  H7  UNL     1      -7.532   0.952   0.726  1.00  0.00           H  
HETATM   40  H8  UNL     1      -5.528  -2.049   0.106  1.00  0.00           H  
HETATM   41  H9  UNL     1      -7.458  -0.761   1.838  1.00  0.00           H  
HETATM   42  H10 UNL     1      -5.858  -0.273   2.420  1.00  0.00           H  
HETATM   43  H11 UNL     1      -6.249  -1.991   2.240  1.00  0.00           H  
HETATM   44  H12 UNL     1      -4.650  -0.130  -1.095  1.00  0.00           H  
HETATM   45  H13 UNL     1      -5.668   1.654  -0.611  1.00  0.00           H  
HETATM   46  H14 UNL     1      -3.363  -1.472   0.527  1.00  0.00           H  
HETATM   47  H15 UNL     1      -2.929   0.613   2.303  1.00  0.00           H  
HETATM   48  H16 UNL     1      -2.328   0.062  -1.138  1.00  0.00           H  
HETATM   49  H17 UNL     1      -2.892   2.181   0.987  1.00  0.00           H  
HETATM   50  H18 UNL     1      -3.307   2.052  -0.732  1.00  0.00           H  
HETATM   51  H19 UNL     1      -1.639   2.401  -0.359  1.00  0.00           H  
HETATM   52  H20 UNL     1      -1.112  -0.144   1.647  1.00  0.00           H  
HETATM   53  H21 UNL     1      -1.566  -2.307   1.080  1.00  0.00           H  
HETATM   54  H22 UNL     1      -1.725  -1.889  -0.706  1.00  0.00           H  
HETATM   55  H23 UNL     1       0.486  -3.188   0.287  1.00  0.00           H  
HETATM   56  H24 UNL     1       0.456  -2.187  -1.195  1.00  0.00           H  
HETATM   57  H25 UNL     1       0.870  -1.126   1.627  1.00  0.00           H  
HETATM   58  H26 UNL     1       2.641  -1.327  -0.884  1.00  0.00           H  
HETATM   59  H27 UNL     1       2.732  -3.068   0.855  1.00  0.00           H  
HETATM   60  H28 UNL     1       3.234  -1.752   2.055  1.00  0.00           H  
HETATM   61  H29 UNL     1       5.213  -0.522   1.715  1.00  0.00           H  
HETATM   62  H30 UNL     1       6.924  -1.736  -0.284  1.00  0.00           H  
HETATM   63  H31 UNL     1       7.372  -0.923   1.208  1.00  0.00           H  
HETATM   64  H32 UNL     1       7.419   0.031  -1.574  1.00  0.00           H  
HETATM   65  H33 UNL     1       9.181   0.893  -0.828  1.00  0.00           H  
HETATM   66  H34 UNL     1       6.529   2.119  -1.416  1.00  0.00           H  
HETATM   67  H35 UNL     1       7.165   2.414   0.201  1.00  0.00           H  
HETATM   68  H36 UNL     1       4.604   2.450  -0.270  1.00  0.00           H  
HETATM   69  H37 UNL     1       5.241   1.884   1.286  1.00  0.00           H  
HETATM   70  H38 UNL     1       4.381  -0.889  -1.850  1.00  0.00           H  
HETATM   71  H39 UNL     1       5.202   0.739  -2.109  1.00  0.00           H  
HETATM   72  H40 UNL     1       3.461   0.633  -1.955  1.00  0.00           H  
HETATM   73  H41 UNL     1       3.275   0.281   1.647  1.00  0.00           H  
HETATM   74  H42 UNL     1       2.284   1.827  -0.802  1.00  0.00           H  
HETATM   75  H43 UNL     1       2.726   2.339   0.835  1.00  0.00           H  
HETATM   76  H44 UNL     1       1.040   0.966   1.867  1.00  0.00           H  
HETATM   77  H45 UNL     1       0.386   2.226   0.810  1.00  0.00           H  
HETATM   78  H46 UNL     1       1.243  -0.235  -1.866  1.00  0.00           H  
HETATM   79  H47 UNL     1      -0.503  -0.058  -1.981  1.00  0.00           H  
HETATM   80  H48 UNL     1       0.528   1.384  -1.737  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   19   20
CONECT   20   21   26   61
CONECT   21   22   62   63
CONECT   22   23   24   64
CONECT   23   65
CONECT   24   25   66   67
CONECT   25   26   68   69
CONECT   26   27   28
CONECT   27   70   71   72
CONECT   28   29   73
CONECT   29   30   74   75
CONECT   30   31   76   77
CONECT   31   32
CONECT   32   78   79   80
END

HMDB0034423
     RDKit          3D
2-Deoxycastasterone
 80 83  0  0  0  0  0  0  0  0999 V2000
   -6.6923   -0.7691   -2.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0806   -0.7749   -0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9117    0.3998   -0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8903   -1.0082    0.3553 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3568   -0.9979    1.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8031   -0.0349    0.0240 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2521    1.2653    0.1972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4887   -0.3454    0.6400 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4895   -0.1285    2.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3014    0.3403   -0.0480 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4940    1.8052    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0844   -0.2453    0.5389 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1486   -1.7488    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2711   -2.1763   -0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0577   -1.0806    0.5143 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4928   -1.0086    0.1685 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2133   -2.0986    0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6213   -2.0807    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1519   -3.0374   -0.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3017   -0.7401    0.6076 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7432   -0.7688    0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2806    0.3693   -0.5021 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6183    0.5845   -0.0837 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5648    1.6555   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2076    1.6445    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4957    0.3414   -0.0723 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3954    0.1765   -1.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1291    0.2866    0.5258 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2814    1.4912    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974    1.2780    0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2452    0.1474    0.0555 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3739    0.3294   -1.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6132    0.2879   -2.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8091   -1.3750   -2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5244   -1.2089   -2.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7326   -1.6889   -0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9848    0.1218    0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9712    1.1107   -1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5320    0.9523    0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5278   -2.0489    0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4584   -0.7613    1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8583   -0.2731    2.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2486   -1.9914    2.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6499   -0.1304   -1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6680    1.6543   -0.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3629   -1.4720    0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9289    0.6134    2.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3277    0.0625   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8924    2.1813    0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3066    2.0523   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6390    2.4010   -0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1121   -0.1443    1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5663   -2.3068    1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7246   -1.8894   -0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4863   -3.1878    0.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4560   -2.1875   -1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8702   -1.1261    1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6407   -1.3266   -0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7325   -3.0676    0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2338   -1.7519    2.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2133   -0.5223    1.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9244   -1.7355   -0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3722   -0.9229    1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4185    0.0314   -1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1812    0.8926   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5289    2.1191   -1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1646    2.4144    0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6042    2.4503   -0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411    1.8836    1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3807   -0.8893   -1.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2025    0.7390   -2.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4608    0.6329   -1.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746    0.2814    1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835    1.8272   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7259    2.3390    0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403    0.9663    1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3860    2.2256    0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431   -0.2353   -1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5032   -0.0576   -1.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5278    1.3842   -1.7366 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  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  6
 31 12  1  0
 31 15  1  0
 28 16  1  0
 26 20  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  1
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  1
 16 58  1  6
 17 59  1  0
 17 60  1  0
 20 61  1  1
 21 62  1  0
 21 63  1  0
 22 64  1  6
 23 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 25 69  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  1
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 32 78  1  0
 32 79  1  0
 32 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3alpha,5alpha,22R,23R,24S)-3,22,23-Trihydroxyergostan-6-one	HMDB
(3Α,5α,22R,23R,24S)-3,22,23-trihydroxyergostan-6-one	HMDB
Typhasterol	HMDB
2-Deoxycastasterone	ChEBI

Chemical Formula

C₂₈H₄₈O₄

Average Molecular Weight

448.688

Monoisotopic Molecular Weight

448.355260026

IUPAC Name

(1S,2R,5R,7S,10S,11S,14R,15S)-14-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-one

Traditional Name

(1S,2R,5R,7S,10S,11S,14R,15S)-14-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-one

CAS Registry Number

87734-68-7

SMILES

[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C

InChI Identifier

InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1

InChI Key

SBSXXCCMIWEPEE-SELDZKRUSA-N

Chemical Taxonomy

Description

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

Trihydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Ergosterol-skeleton
Ergostane-skeleton
Ecdysteroid
Trihydroxy bile acid, alcohol, or derivatives
23-hydroxysteroid
22-hydroxysteroid
3-hydroxysteroid
Hydroxysteroid
Oxosteroid
6-oxosteroid
3-alpha-hydroxysteroid
Cyclic alcohol
Ketone
Secondary alcohol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

23-hydroxy steroid (CHEBI:27173 )
3alpha-sterol (CHEBI:27173 )
6-oxo steroid (CHEBI:27173 )
22-hydroxy steroid (CHEBI:27173 )
brassinosteroid (CHEBI:27173 )
Ergosterols and C24-methyl derivatives (LMST01030130 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034423)

Source

Exogenous

Food

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereal

Corn (FooDB: FOOD00205)
Wheat (FooDB: FOOD00561)

Cereals and cereal products (FooDB: FOOD00858)

Tea

Pulse

Bean

Hyacinth bean (FooDB: FOOD00381)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	227 - 230 °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	0.016 g/L	ALOGPS
logP	3.73	ALOGPS
logP	4.58	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	13.64	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	127.86 m³·mol⁻¹	ChemAxon
Polarizability	54.05 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
DeepCCS	[M-2H]-	236.573	30932474
DeepCCS	[M+Na]+	210.593	30932474
AllCCS	[M+H]+	212.5	32859911
AllCCS	[M+H-H2O]+	210.8	32859911
AllCCS	[M+NH4]+	214.1	32859911
AllCCS	[M+Na]+	214.6	32859911
AllCCS	[M-H]-	209.0	32859911
AllCCS	[M+Na-2H]-	211.3	32859911
AllCCS	[M+HCOO]-	214.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Deoxycastasterone	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C	2734.6	Standard polar	33892256
2-Deoxycastasterone	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C	3623.3	Standard non polar	33892256
2-Deoxycastasterone	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C	3804.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Deoxycastasterone,1TMS,isomer #1	CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3689.6	Semi standard non polar	33892256
2-Deoxycastasterone,1TMS,isomer #2	CC(C)[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	3711.3	Semi standard non polar	33892256
2-Deoxycastasterone,1TMS,isomer #3	CC(C)[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	3707.2	Semi standard non polar	33892256
2-Deoxycastasterone,1TMS,isomer #4	CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(O[Si](C)(C)C)=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	3549.9	Semi standard non polar	33892256
2-Deoxycastasterone,1TMS,isomer #5	CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=C(O[Si](C)(C)C)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	3584.2	Semi standard non polar	33892256
2-Deoxycastasterone,2TMS,isomer #1	CC(C)[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3648.4	Semi standard non polar	33892256
2-Deoxycastasterone,2TMS,isomer #2	CC(C)[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3660.8	Semi standard non polar	33892256
2-Deoxycastasterone,2TMS,isomer #3	CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(O[Si](C)(C)C)=C4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3521.5	Semi standard non polar	33892256
2-Deoxycastasterone,2TMS,isomer #4	CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=C(O[Si](C)(C)C)[C@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3517.0	Semi standard non polar	33892256
2-Deoxycastasterone,2TMS,isomer #5	CC(C)[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	3704.5	Semi standard non polar	33892256
2-Deoxycastasterone,2TMS,isomer #6	CC(C)[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(O[Si](C)(C)C)=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	3481.3	Semi standard non polar	33892256
2-Deoxycastasterone,2TMS,isomer #7	CC(C)[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=C(O[Si](C)(C)C)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	3531.7	Semi standard non polar	33892256
2-Deoxycastasterone,2TMS,isomer #8	CC(C)[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(O[Si](C)(C)C)=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	3447.6	Semi standard non polar	33892256
2-Deoxycastasterone,2TMS,isomer #9	CC(C)[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=C(O[Si](C)(C)C)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	3505.8	Semi standard non polar	33892256
2-Deoxycastasterone,3TMS,isomer #1	CC(C)[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3620.8	Semi standard non polar	33892256
2-Deoxycastasterone,3TMS,isomer #2	CC(C)[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(O[Si](C)(C)C)=C4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3446.8	Semi standard non polar	33892256
2-Deoxycastasterone,3TMS,isomer #3	CC(C)[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=C(O[Si](C)(C)C)[C@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3457.9	Semi standard non polar	33892256
2-Deoxycastasterone,3TMS,isomer #4	CC(C)[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(O[Si](C)(C)C)=C4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3475.6	Semi standard non polar	33892256
2-Deoxycastasterone,3TMS,isomer #5	CC(C)[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=C(O[Si](C)(C)C)[C@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3489.2	Semi standard non polar	33892256
2-Deoxycastasterone,3TMS,isomer #6	CC(C)[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(O[Si](C)(C)C)=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	3438.4	Semi standard non polar	33892256
2-Deoxycastasterone,3TMS,isomer #7	CC(C)[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=C(O[Si](C)(C)C)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	3495.3	Semi standard non polar	33892256
2-Deoxycastasterone,4TMS,isomer #1	CC(C)[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(O[Si](C)(C)C)=C4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3437.2	Semi standard non polar	33892256
2-Deoxycastasterone,4TMS,isomer #1	CC(C)[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(O[Si](C)(C)C)=C4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3744.7	Standard non polar	33892256
2-Deoxycastasterone,4TMS,isomer #2	CC(C)[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=C(O[Si](C)(C)C)[C@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3472.4	Semi standard non polar	33892256
2-Deoxycastasterone,4TMS,isomer #2	CC(C)[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=C(O[Si](C)(C)C)[C@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3526.8	Standard non polar	33892256
2-Deoxycastasterone,1TBDMS,isomer #1	CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3915.8	Semi standard non polar	33892256
2-Deoxycastasterone,1TBDMS,isomer #2	CC(C)[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	3937.3	Semi standard non polar	33892256
2-Deoxycastasterone,1TBDMS,isomer #3	CC(C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	3933.8	Semi standard non polar	33892256
2-Deoxycastasterone,1TBDMS,isomer #4	CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(O[Si](C)(C)C(C)(C)C)=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	3784.5	Semi standard non polar	33892256
2-Deoxycastasterone,1TBDMS,isomer #5	CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=C(O[Si](C)(C)C(C)(C)C)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	3800.9	Semi standard non polar	33892256
2-Deoxycastasterone,2TBDMS,isomer #1	CC(C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	4106.6	Semi standard non polar	33892256
2-Deoxycastasterone,2TBDMS,isomer #2	CC(C)[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	4115.1	Semi standard non polar	33892256
2-Deoxycastasterone,2TBDMS,isomer #3	CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(O[Si](C)(C)C(C)(C)C)=C4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	4008.1	Semi standard non polar	33892256
2-Deoxycastasterone,2TBDMS,isomer #4	CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=C(O[Si](C)(C)C(C)(C)C)[C@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3947.2	Semi standard non polar	33892256
2-Deoxycastasterone,2TBDMS,isomer #5	CC(C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	4154.4	Semi standard non polar	33892256
2-Deoxycastasterone,2TBDMS,isomer #6	CC(C)[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(O[Si](C)(C)C(C)(C)C)=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	3935.9	Semi standard non polar	33892256
2-Deoxycastasterone,2TBDMS,isomer #7	CC(C)[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=C(O[Si](C)(C)C(C)(C)C)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	3955.1	Semi standard non polar	33892256
2-Deoxycastasterone,2TBDMS,isomer #8	CC(C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(O[Si](C)(C)C(C)(C)C)=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	3907.5	Semi standard non polar	33892256
2-Deoxycastasterone,2TBDMS,isomer #9	CC(C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=C(O[Si](C)(C)C(C)(C)C)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	3937.2	Semi standard non polar	33892256
2-Deoxycastasterone,3TBDMS,isomer #1	CC(C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	4294.6	Semi standard non polar	33892256
2-Deoxycastasterone,3TBDMS,isomer #2	CC(C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(O[Si](C)(C)C(C)(C)C)=C4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	4153.0	Semi standard non polar	33892256
2-Deoxycastasterone,3TBDMS,isomer #3	CC(C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=C(O[Si](C)(C)C(C)(C)C)[C@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	4116.1	Semi standard non polar	33892256
2-Deoxycastasterone,3TBDMS,isomer #4	CC(C)[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(O[Si](C)(C)C(C)(C)C)=C4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	4161.7	Semi standard non polar	33892256
2-Deoxycastasterone,3TBDMS,isomer #5	CC(C)[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=C(O[Si](C)(C)C(C)(C)C)[C@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	4130.3	Semi standard non polar	33892256
2-Deoxycastasterone,3TBDMS,isomer #6	CC(C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(O[Si](C)(C)C(C)(C)C)=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	4113.4	Semi standard non polar	33892256
2-Deoxycastasterone,3TBDMS,isomer #7	CC(C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=C(O[Si](C)(C)C(C)(C)C)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	4161.1	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 - 2-Deoxycastasterone 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 - 2-Deoxycastasterone 10V, Positive-QTOF	splash10-00kb-1168900000-e21b26bf853a00be10b0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Deoxycastasterone 20V, Positive-QTOF	splash10-0831-9388200000-01e23b1f243a7ef9aa93	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Deoxycastasterone 40V, Positive-QTOF	splash10-06r6-6920000000-33e460eecb7123997d96	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Deoxycastasterone 10V, Negative-QTOF	splash10-0002-0000900000-ade31abd0a92fec9b063	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Deoxycastasterone 20V, Negative-QTOF	splash10-0002-0202900000-6b1cbe1d04a216142da3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Deoxycastasterone 40V, Negative-QTOF	splash10-0002-4008900000-ac735316e77c4bd86520	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13475120

PDB ID

Not Available

ChEBI ID

27173

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 2-Deoxycastasterone (HMDB0034423)

MOL for HMDB0034423 (2-Deoxycastasterone)

3D MOL for HMDB0034423 (2-Deoxycastasterone)

3D SDF for HMDB0034423 (2-Deoxycastasterone)

3D-SDF for HMDB0034423 (2-Deoxycastasterone)

PDB for HMDB0034423 (2-Deoxycastasterone)

3D PDB for HMDB0034423 (2-Deoxycastasterone)

SMILES for HMDB0034423 (2-Deoxycastasterone)

INCHI for HMDB0034423 (2-Deoxycastasterone)

Structure for HMDB0034423 (2-Deoxycastasterone)

3D Structure for HMDB0034423 (2-Deoxycastasterone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra