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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-09 20:58:04 UTC

Update Date

2022-03-07 03:17:39 UTC

HMDB ID

HMDB0060143

Secondary Accession Numbers

HMDB60143

Metabolite Identification

Common Name

8alpha-Hydroxy-gama-tocopherone

Description

8alpha-Hydroxy-gama-tocopherone belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 8alpha-Hydroxy-gama-tocopherone is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

  Mrv0541 05091313582D          

 31 32  0  0  0  0            999 V2000
    8.2408   -3.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9552   -2.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8131   -2.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6710   -2.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0003   -5.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3754   -5.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9986   -2.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3842   -3.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2421   -3.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0999   -3.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6697   -3.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0987   -3.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5276   -3.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9565   -3.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3855   -3.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8717   -2.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8144   -3.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0592   -2.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9663   -3.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9552   -3.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8131   -3.1254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6710   -3.1254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.7182   -4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9057   -4.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1538   -3.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2485   -4.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5289   -3.1254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6235   -4.0439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.0609   -4.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0932   -4.6759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8111   -3.9006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  8  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 17 10  1  0  0  0  0
 18 16  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 11  1  0  0  0  0
 21  3  1  6  0  0  0
 21 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22  4  1  6  0  0  0
 22 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23  5  1  0  0  0  0
 24  6  1  0  0  0  0
 24 23  2  0  0  0  0
 25 16  1  0  0  0  0
 25 19  2  0  0  0  0
 26 19  1  0  0  0  0
 26 23  1  0  0  0  0
 27  7  1  6  0  0  0
 27 17  1  1  0  0  0
 27 18  1  0  0  0  0
 28 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 26  2  0  0  0  0
 28 30  1  1  0  0  0
 31 27  1  0  0  0  0
 31 28  1  0  0  0  0
M  END

HMDB0060143
     RDKit          3D
8alpha-Hydroxy-gama-tocopherone
 79 80  0  0  0  0  0  0  0  0999 V2000
   -8.9316    0.0126   -1.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9133   -0.3320   -0.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6857    1.5639   -1.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7644    0.1884    0.2758 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7130    1.3559    1.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6100   -0.0601   -0.3931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4627   -0.1291    0.4802 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.8781   -0.3659   -1.1404 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.2696   -0.7353   -0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9856   -0.0491    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4335   -0.5438    0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2436   -0.3017   -0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3338    1.1704   -1.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6434   -0.8823   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8070   -0.3685    1.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9907   -1.2716    2.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0480   -0.9946    1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1867   -0.2881    2.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8714    1.4583    2.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7877    0.9138    1.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9210   -0.8352   -0.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1849   -1.4124    0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748   -1.2471   -1.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3253    0.7171   -2.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8064    1.7878   -1.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131    0.7438   -2.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8998   -0.7778   -1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0378    1.3525   -2.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3777    1.4820   -1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7162   -2.3395    2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2644   -2.6045    1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
  8  9  1  6
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 29 79  1  0
M  END

  Mrv0541 05091313582D          

 31 32  0  0  0  0            999 V2000
    8.2408   -3.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9552   -2.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8131   -2.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6710   -2.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0003   -5.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3754   -5.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9986   -2.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3842   -3.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2421   -3.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0999   -3.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6697   -3.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 30  1  1  0  0  0
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 31 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060143

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@]1(C)CCC2=CC(=O)C(C)=C(C)[C@]2(O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C28H48O3/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-27(7)18-16-25-19-26(29)23(5)24(6)28(25,30)31-27/h19-22,30H,8-18H2,1-7H3/t21-,22-,27-,28-/m0/s1

> <INCHI_KEY>
CSHBKBJSGSRKLB-MPPVQRIUSA-N

> <FORMULA>
C28H48O3

> <MOLECULAR_WEIGHT>
432.6789

> <EXACT_MASS>
432.360345402

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
54.39244073553861

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,8aR)-8a-hydroxy-2,7,8-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4,6,8a-tetrahydro-2H-1-benzopyran-6-one

> <ALOGPS_LOGP>
7.37

> <JCHEM_LOGP>
8.686675605666665

> <ALOGPS_LOGS>
-6.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.873157460252777

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.849645813696192

> <JCHEM_PKA_STRONGEST_BASIC>
-4.426694633534553

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
131.64229999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.82e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,8aR)-8a-hydroxy-2,7,8-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydro-1-benzopyran-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060143
     RDKit          3D
8alpha-Hydroxy-gama-tocopherone
 79 80  0  0  0  0  0  0  0  0999 V2000
   -8.9316    0.0126   -1.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9133   -0.3320   -0.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8466    0.4066   -0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6857    1.5639   -1.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7644    0.1884    0.2758 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7130    1.3559    1.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6100   -0.0601   -0.3931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4627   -0.1291    0.4802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7959   -1.3871   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7184    1.0773    0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5472    1.6718    0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648    1.2949    0.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4113    0.2383    1.6612 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1381   -1.1940    1.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8745    0.4968    2.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8031    0.6413    0.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9121   -0.5324   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -0.3659   -1.1404 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6486    0.8151   -2.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2696   -0.7353   -0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9856   -0.0491    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4335   -0.5438    0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2436   -0.3017   -0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3338    1.1704   -1.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6434   -0.8823   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8070   -0.3685    1.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9907   -1.2716    2.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0480   -0.9946    1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0988   -1.7560    1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1050   -1.4598    0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1495   -2.1636   -0.0695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9190   -0.4308   -1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9765    1.1204   -1.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5637   -0.4239   -2.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3466    2.3697   -1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0479    1.2889   -2.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6232    1.8725   -1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4356    1.9813    0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4529   -2.0809    0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022   -1.1105   -0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5607   -1.9824   -0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5503    1.0574   -1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5167    1.9610    0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515    2.7616    0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7919    2.1595    1.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    2.2688    0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2006    1.0390   -0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0779    0.4410    2.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7113   -1.5402    2.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554   -1.8241    1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806   -1.5183    0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867   -0.2881    2.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8714    1.4583    2.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7877    0.9138    1.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5277    1.5346    0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9210   -0.8352   -0.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1849   -1.4124    0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748   -1.2471   -1.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3253    0.7171   -2.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8064    1.7878   -1.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131    0.7438   -2.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8998   -0.7778   -1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2429   -1.8480   -0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5617   -0.4025    1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    1.0347    0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9341   -0.0798    1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3716   -1.6444    0.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8333   -0.8342   -1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0378    1.3525   -2.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6503    1.7803   -0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3777    1.4820   -1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3301   -0.2091   -1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7254   -1.8925   -1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8654   -0.8334    0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0366    0.5806    2.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9588   -0.9086    2.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4463   -1.0446    3.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7162   -2.3395    2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2644   -2.6045    1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
  8 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 30  2  1  0
 28  5  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  4 36  1  0
  4 37  1  0
  6 38  1  0
  9 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  1
 14 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  6
 19 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 25 74  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  0
 27 78  1  0
 29 79  1  0
M  END

HEADER    PROTEIN                                 09-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-MAY-13         0                                  
HETATM    1  C   UNK     0      15.383  -6.604   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.716  -4.294   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.051  -4.294   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.386  -4.294   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      37.334 -10.710   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      34.301 -10.175   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      31.731  -4.654   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.384  -5.834   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.719  -5.834   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      30.053  -5.834   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.050  -6.604   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.718  -6.604   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.385  -6.604   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.052  -6.604   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.720  -6.604   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      35.227  -4.922   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      31.387  -6.604   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      33.711  -4.654   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      37.270  -6.636   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.716  -5.834   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.051  -5.834   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      27.386  -5.834   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      36.807  -9.263   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      35.291  -8.996   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      35.754  -6.369   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      37.797  -8.083   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      32.721  -5.834   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      34.764  -7.549   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      39.314  -8.351   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      33.774  -8.728   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      33.247  -7.281   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   22                                                            
CONECT    5   23                                                            
CONECT    6   24                                                            
CONECT    7   27                                                            
CONECT    8   11   12                                                       
CONECT    9   13   14                                                       
CONECT   10   15   17                                                       
CONECT   11    8   20                                                       
CONECT   12    8   21                                                       
CONECT   13    9   21                                                       
CONECT   14    9   22                                                       
CONECT   15   10   22                                                       
CONECT   16   18   25                                                       
CONECT   17   10   27                                                       
CONECT   18   16   27                                                       
CONECT   19   25   26                                                       
CONECT   20    1    2   11                                                  
CONECT   21    3   12   13                                                  
CONECT   22    4   14   15                                                  
CONECT   23    5   24   26                                                  
CONECT   24    6   23   28                                                  
CONECT   25   16   19   28                                                  
CONECT   26   19   23   29                                                  
CONECT   27    7   17   18   31                                             
CONECT   28   24   25   30   31                                             
CONECT   29   26                                                            
CONECT   30   28                                                            
CONECT   31   27   28                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

COMPND    HMDB0060143
HETATM    1  C1  UNL     1      -8.932   0.013  -1.880  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.913  -0.332  -0.824  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.847   0.407  -0.715  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.686   1.564  -1.647  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.764   0.188   0.276  1.00  0.00           C  
HETATM    6  O1  UNL     1      -5.713   1.356   1.048  1.00  0.00           O  
HETATM    7  O2  UNL     1      -4.610  -0.060  -0.393  1.00  0.00           O  
HETATM    8  C6  UNL     1      -3.463  -0.129   0.480  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.796  -1.387  -0.079  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.718   1.077   0.165  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.547   1.672   0.696  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.165   1.295   0.845  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.411   0.238   1.661  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.138  -1.194   1.463  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.875   0.497   2.021  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.803   0.641   0.875  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.912  -0.532  -0.031  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.878  -0.366  -1.140  1.00  0.00           C  
HETATM   19  C17 UNL     1       3.649   0.815  -2.037  1.00  0.00           C  
HETATM   20  C18 UNL     1       5.270  -0.735  -0.832  1.00  0.00           C  
HETATM   21  C19 UNL     1       5.986  -0.049   0.263  1.00  0.00           C  
HETATM   22  C20 UNL     1       7.434  -0.544   0.376  1.00  0.00           C  
HETATM   23  C21 UNL     1       8.244  -0.302  -0.838  1.00  0.00           C  
HETATM   24  C22 UNL     1       8.334   1.170  -1.195  1.00  0.00           C  
HETATM   25  C23 UNL     1       9.643  -0.882  -0.643  1.00  0.00           C  
HETATM   26  C24 UNL     1      -3.807  -0.369   1.890  1.00  0.00           C  
HETATM   27  C25 UNL     1      -4.991  -1.272   2.140  1.00  0.00           C  
HETATM   28  C26 UNL     1      -6.048  -0.995   1.134  1.00  0.00           C  
HETATM   29  C27 UNL     1      -7.099  -1.756   1.056  1.00  0.00           C  
HETATM   30  C28 UNL     1      -8.105  -1.460   0.055  1.00  0.00           C  
HETATM   31  O3  UNL     1      -9.149  -2.164  -0.070  1.00  0.00           O  
HETATM   32  H1  UNL     1      -9.919  -0.431  -1.627  1.00  0.00           H  
HETATM   33  H2  UNL     1      -8.976   1.120  -1.949  1.00  0.00           H  
HETATM   34  H3  UNL     1      -8.564  -0.424  -2.834  1.00  0.00           H  
HETATM   35  H4  UNL     1      -7.347   2.370  -1.267  1.00  0.00           H  
HETATM   36  H5  UNL     1      -7.048   1.289  -2.657  1.00  0.00           H  
HETATM   37  H6  UNL     1      -5.623   1.872  -1.711  1.00  0.00           H  
HETATM   38  H7  UNL     1      -6.436   1.981   0.864  1.00  0.00           H  
HETATM   39  H8  UNL     1      -2.453  -2.081   0.680  1.00  0.00           H  
HETATM   40  H9  UNL     1      -2.002  -1.110  -0.791  1.00  0.00           H  
HETATM   41  H10 UNL     1      -3.561  -1.982  -0.679  1.00  0.00           H  
HETATM   42  H11 UNL     1      -2.550   1.057  -1.012  1.00  0.00           H  
HETATM   43  H12 UNL     1      -3.517   1.961   0.117  1.00  0.00           H  
HETATM   44  H13 UNL     1      -1.451   2.762   0.172  1.00  0.00           H  
HETATM   45  H14 UNL     1      -1.792   2.160   1.760  1.00  0.00           H  
HETATM   46  H15 UNL     1       0.467   2.269   0.991  1.00  0.00           H  
HETATM   47  H16 UNL     1       0.201   1.039  -0.249  1.00  0.00           H  
HETATM   48  H17 UNL     1      -0.078   0.441   2.731  1.00  0.00           H  
HETATM   49  H18 UNL     1      -0.711  -1.540   2.103  1.00  0.00           H  
HETATM   50  H19 UNL     1       1.055  -1.824   1.728  1.00  0.00           H  
HETATM   51  H20 UNL     1      -0.081  -1.518   0.435  1.00  0.00           H  
HETATM   52  H21 UNL     1       2.187  -0.288   2.707  1.00  0.00           H  
HETATM   53  H22 UNL     1       1.871   1.458   2.615  1.00  0.00           H  
HETATM   54  H23 UNL     1       3.788   0.914   1.278  1.00  0.00           H  
HETATM   55  H24 UNL     1       2.528   1.535   0.229  1.00  0.00           H  
HETATM   56  H25 UNL     1       1.921  -0.835  -0.464  1.00  0.00           H  
HETATM   57  H26 UNL     1       3.185  -1.412   0.621  1.00  0.00           H  
HETATM   58  H27 UNL     1       3.575  -1.247  -1.903  1.00  0.00           H  
HETATM   59  H28 UNL     1       4.325   0.717  -2.907  1.00  0.00           H  
HETATM   60  H29 UNL     1       3.806   1.788  -1.531  1.00  0.00           H  
HETATM   61  H30 UNL     1       2.613   0.744  -2.436  1.00  0.00           H  
HETATM   62  H31 UNL     1       5.900  -0.778  -1.784  1.00  0.00           H  
HETATM   63  H32 UNL     1       5.243  -1.848  -0.557  1.00  0.00           H  
HETATM   64  H33 UNL     1       5.562  -0.402   1.272  1.00  0.00           H  
HETATM   65  H34 UNL     1       5.956   1.035   0.291  1.00  0.00           H  
HETATM   66  H35 UNL     1       7.934  -0.080   1.243  1.00  0.00           H  
HETATM   67  H36 UNL     1       7.372  -1.644   0.541  1.00  0.00           H  
HETATM   68  H37 UNL     1       7.833  -0.834  -1.706  1.00  0.00           H  
HETATM   69  H38 UNL     1       8.038   1.352  -2.248  1.00  0.00           H  
HETATM   70  H39 UNL     1       7.650   1.780  -0.569  1.00  0.00           H  
HETATM   71  H40 UNL     1       9.378   1.482  -1.065  1.00  0.00           H  
HETATM   72  H41 UNL     1      10.330  -0.209  -1.210  1.00  0.00           H  
HETATM   73  H42 UNL     1       9.725  -1.892  -1.078  1.00  0.00           H  
HETATM   74  H43 UNL     1       9.865  -0.833   0.424  1.00  0.00           H  
HETATM   75  H44 UNL     1      -4.037   0.581   2.463  1.00  0.00           H  
HETATM   76  H45 UNL     1      -2.959  -0.909   2.382  1.00  0.00           H  
HETATM   77  H46 UNL     1      -5.446  -1.045   3.137  1.00  0.00           H  
HETATM   78  H47 UNL     1      -4.716  -2.340   2.170  1.00  0.00           H  
HETATM   79  H48 UNL     1      -7.264  -2.605   1.700  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    3   30
CONECT    3    4    5
CONECT    4   35   36   37
CONECT    5    6    7   28
CONECT    6   38
CONECT    7    8
CONECT    8    9   10   26
CONECT    9   39   40   41
CONECT   10   11   42   43
CONECT   11   12   44   45
CONECT   12   13   46   47
CONECT   13   14   15   48
CONECT   14   49   50   51
CONECT   15   16   52   53
CONECT   16   17   54   55
CONECT   17   18   56   57
CONECT   18   19   20   58
CONECT   19   59   60   61
CONECT   20   21   62   63
CONECT   21   22   64   65
CONECT   22   23   66   67
CONECT   23   24   25   68
CONECT   24   69   70   71
CONECT   25   72   73   74
CONECT   26   27   75   76
CONECT   27   28   77   78
CONECT   28   29   29
CONECT   29   30   79
CONECT   30   31   31
END

HMDB0060143
     RDKit          3D
8alpha-Hydroxy-gama-tocopherone
 79 80  0  0  0  0  0  0  0  0999 V2000
   -8.9316    0.0126   -1.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9133   -0.3320   -0.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8466    0.4066   -0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6857    1.5639   -1.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7644    0.1884    0.2758 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7130    1.3559    1.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6100   -0.0601   -0.3931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4627   -0.1291    0.4802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7959   -1.3871   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7184    1.0773    0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5472    1.6718    0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648    1.2949    0.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4113    0.2383    1.6612 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1381   -1.1940    1.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8745    0.4968    2.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8031    0.6413    0.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9121   -0.5324   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -0.3659   -1.1404 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6486    0.8151   -2.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2696   -0.7353   -0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9856   -0.0491    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4335   -0.5438    0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2436   -0.3017   -0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3338    1.1704   -1.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6434   -0.8823   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8070   -0.3685    1.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9907   -1.2716    2.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0480   -0.9946    1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0988   -1.7560    1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1050   -1.4598    0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1495   -2.1636   -0.0695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9190   -0.4308   -1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9765    1.1204   -1.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5637   -0.4239   -2.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3466    2.3697   -1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0479    1.2889   -2.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6232    1.8725   -1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4356    1.9813    0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4529   -2.0809    0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022   -1.1105   -0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5607   -1.9824   -0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5503    1.0574   -1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5167    1.9610    0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515    2.7616    0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7919    2.1595    1.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    2.2688    0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2006    1.0390   -0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0779    0.4410    2.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7113   -1.5402    2.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554   -1.8241    1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806   -1.5183    0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867   -0.2881    2.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8714    1.4583    2.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7877    0.9138    1.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5277    1.5346    0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9210   -0.8352   -0.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1849   -1.4124    0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748   -1.2471   -1.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3253    0.7171   -2.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8064    1.7878   -1.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131    0.7438   -2.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8998   -0.7778   -1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2429   -1.8480   -0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5617   -0.4025    1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    1.0347    0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9341   -0.0798    1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3716   -1.6444    0.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8333   -0.8342   -1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0378    1.3525   -2.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6503    1.7803   -0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3777    1.4820   -1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3301   -0.2091   -1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7254   -1.8925   -1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8654   -0.8334    0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0366    0.5806    2.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9588   -0.9086    2.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4463   -1.0446    3.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7162   -2.3395    2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2644   -2.6045    1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
  8 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 30  2  1  0
 28  5  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  4 36  1  0
  4 37  1  0
  6 38  1  0
  9 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  1
 14 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  6
 19 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 25 74  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  0
 27 78  1  0
 29 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
8a-Hydroxy-gama-tocopherone	Generator
8Α-hydroxy-gama-tocopherone	Generator

Chemical Formula

C₂₈H₄₈O₃

Average Molecular Weight

432.6789

Monoisotopic Molecular Weight

432.360345402

IUPAC Name

(2S,8aR)-8a-hydroxy-2,7,8-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4,6,8a-tetrahydro-2H-1-benzopyran-6-one

Traditional Name

(2S,8aR)-8a-hydroxy-2,7,8-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydro-1-benzopyran-6-one

CAS Registry Number

Not Available

SMILES

CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@]1(C)CCC2=CC(=O)C(C)=C(C)[C@]2(O)O1

InChI Identifier

InChI=1S/C28H48O3/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-27(7)18-16-25-19-26(29)23(5)24(6)28(25,30)31-27/h19-22,30H,8-18H2,1-7H3/t21-,22-,27-,28-/m0/s1

InChI Key

CSHBKBJSGSRKLB-MPPVQRIUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Benzopyran
Oxane
Cyclic ketone
Ketone
Hemiacetal
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0060143)

Source

Exogenous

Exogenous (HMDB: HMDB0060143)

Process

Not Available

Role

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
Water Solubility	0.00018 g/L	ALOGPS
logP	7.37	ALOGPS
logP	8.69	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	10.85	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	131.64 m³·mol⁻¹	ChemAxon
Polarizability	54.39 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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
DarkChem	[M+H]+	203.496	31661259
DarkChem	[M-H]-	201.59	31661259
DeepCCS	[M+H]+	210.449	30932474
DeepCCS	[M-H]-	208.054	30932474
DeepCCS	[M-2H]-	240.937	30932474
DeepCCS	[M+Na]+	216.444	30932474
AllCCS	[M+H]+	214.3	32859911
AllCCS	[M+H-H2O]+	212.2	32859911
AllCCS	[M+NH4]+	216.1	32859911
AllCCS	[M+Na]+	216.6	32859911
AllCCS	[M-H]-	214.0	32859911
AllCCS	[M+Na-2H]-	217.0	32859911
AllCCS	[M+HCOO]-	220.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
8alpha-Hydroxy-gama-tocopherone	CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@]1(C)CCC2=CC(=O)C(C)=C(C)[C@]2(O)O1	4323.2	Standard polar	33892256
8alpha-Hydroxy-gama-tocopherone	CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@]1(C)CCC2=CC(=O)C(C)=C(C)[C@]2(O)O1	2981.5	Standard non polar	33892256
8alpha-Hydroxy-gama-tocopherone	CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@]1(C)CCC2=CC(=O)C(C)=C(C)[C@]2(O)O1	3115.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
8alpha-Hydroxy-gama-tocopherone,1TMS,isomer #1	CC1=C(C)[C@]2(O[Si](C)(C)C)O[C@@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)CCC2=CC1=O	3094.5	Semi standard non polar	33892256
8alpha-Hydroxy-gama-tocopherone,1TBDMS,isomer #1	CC1=C(C)[C@]2(O[Si](C)(C)C(C)(C)C)O[C@@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)CCC2=CC1=O	3385.7	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 - 8alpha-Hydroxy-gama-tocopherone GC-MS (Non-derivatized) - 70eV, Positive	splash10-02vj-4941300000-8dbf36cfb7db06733331	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8alpha-Hydroxy-gama-tocopherone GC-MS (1 TMS) - 70eV, Positive	splash10-009i-9264700000-a393f040c15f6f084c24	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8alpha-Hydroxy-gama-tocopherone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8alpha-Hydroxy-gama-tocopherone 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 - 8alpha-Hydroxy-gama-tocopherone 10V, Positive-QTOF	splash10-00lr-1571900000-9255d1b71612907f5eb4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8alpha-Hydroxy-gama-tocopherone 20V, Positive-QTOF	splash10-056r-3791200000-0f722635ffe683f2b5cf	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8alpha-Hydroxy-gama-tocopherone 40V, Positive-QTOF	splash10-0pb9-9720000000-de7d5dc56bba5a585dab	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8alpha-Hydroxy-gama-tocopherone 10V, Negative-QTOF	splash10-001i-0020900000-795c4b2da50be042fe88	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8alpha-Hydroxy-gama-tocopherone 20V, Negative-QTOF	splash10-00lr-0940600000-14c7b0be8c2f79bf2f57	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8alpha-Hydroxy-gama-tocopherone 40V, Negative-QTOF	splash10-014i-9472200000-c23ad0ab0b9fe2a18645	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8alpha-Hydroxy-gama-tocopherone 10V, Positive-QTOF	splash10-00lr-0100900000-e557aee52ff1cfabc1aa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8alpha-Hydroxy-gama-tocopherone 20V, Positive-QTOF	splash10-0fam-9203300000-6af65568b0b90e6e3303	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8alpha-Hydroxy-gama-tocopherone 40V, Positive-QTOF	splash10-0kbg-9210000000-22c7c194124f647868fc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8alpha-Hydroxy-gama-tocopherone 10V, Negative-QTOF	splash10-001i-0000900000-465f7a282b4814097964	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8alpha-Hydroxy-gama-tocopherone 20V, Negative-QTOF	splash10-001i-0400900000-71a397fd009a35b90aa3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8alpha-Hydroxy-gama-tocopherone 40V, Negative-QTOF	splash10-0ar0-2429700000-4984ba45c0b8dba652f2	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131769847

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

Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 8alpha-Hydroxy-gama-tocopherone (HMDB0060143)

MOL for HMDB0060143 (8alpha-Hydroxy-gama-tocopherone)

3D MOL for HMDB0060143 (8alpha-Hydroxy-gama-tocopherone)

3D SDF for HMDB0060143 (8alpha-Hydroxy-gama-tocopherone)

3D-SDF for HMDB0060143 (8alpha-Hydroxy-gama-tocopherone)

PDB for HMDB0060143 (8alpha-Hydroxy-gama-tocopherone)

3D PDB for HMDB0060143 (8alpha-Hydroxy-gama-tocopherone)

SMILES for HMDB0060143 (8alpha-Hydroxy-gama-tocopherone)

INCHI for HMDB0060143 (8alpha-Hydroxy-gama-tocopherone)

Structure for HMDB0060143 (8alpha-Hydroxy-gama-tocopherone)

3D Structure for HMDB0060143 (8alpha-Hydroxy-gama-tocopherone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra