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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-07-25 00:08:31 UTC

Update Date

2021-09-14 15:41:20 UTC

HMDB ID

HMDB0012850

Secondary Accession Numbers

HMDB12850

Metabolite Identification

Common Name

7'-Carboxy-gamma-chromanol

Description

7'-Carboxy-gamma-tocopherol is a dehydrogenation carboxylate product of 7'-hydroxy-r-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate. r-Tocopherol provides different antioxidant activities in food and in-vitro studies and showed higher activity in trapping lipophilic electrophiles and reactive nitrogen and oxygen species. From the metabolism end product, only that of r-tocopherol (2,7,8-trimethyl-2-(b-carboxyethyl)-6-hydroxychroman), but not that of a-tocopherol, was identified to provide natriuretic activity. Only the r-tocopherol plasma level served as biomarker for cancer and cardiovascular risk.

Structure

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

HMDB0012850
     RDKit          3D
7'-Carboxy-gamma-chromanol
 54 55  0  0  0  0  0  0  0  0999 V2000
   -6.5624    0.8444   -0.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3172    0.1628   -0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4185   -1.0001    0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6843   -1.5008    0.6956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2791   -1.6565    0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0547   -1.1528    0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9319    0.0142   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0612    0.6381   -0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9433    1.8841   -1.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6355    0.4312   -0.4459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6391    0.4424    0.5962 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8270    1.7595    1.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7285    0.4907   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8246    0.5144    0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2170    0.5995    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5172   -0.5571   -0.5576 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4340   -1.8792    0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7200   -0.5239   -1.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607   -0.4113   -0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4624    0.7919   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8718    1.8789   -0.2003 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6162    0.7931    0.6797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8494   -0.7042    1.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7738   -1.7755    0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3798    0.6915   -0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4188    1.9510   -0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8988    0.3894   -1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7571   -2.3508    1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3392   -2.5698    1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8005    1.9804   -2.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9150    2.7286   -0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0126    1.8986   -2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4915    2.5745    0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068    1.8347    2.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9038    1.9467    1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8020   -0.4582   -0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7626    1.3139   -0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7502    1.4116    1.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8267   -0.4278    1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2969    1.5315   -0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9818    0.6518    1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6379   -0.6429   -1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865   -2.0829    0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0459   -1.8539    1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213   -2.6517   -0.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5442    0.2864   -2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7014   -1.4785   -2.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2502   -1.3385   -0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7902   -0.5844   -1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7143    1.4173    1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0302   -1.2206    1.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3756   -0.3110    2.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9813   -2.4752    1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3363   -2.2456    0.0662 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 11 23  1  0
 23 24  1  0
  8  2  1  0
 24  6  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  6
 17 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
M  END

                  
  Mrv1652303102016462D          

 24 25  0  0  0  0            999 V2000
 9980.5087 9984.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.0794 9984.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.0794 9982.4851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9983.3615 9984.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.0755 9983.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.7914 9984.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.5049 9983.7296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9986.2207 9984.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.9344 9983.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.5049 9982.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.6468 9984.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9980.5087 9984.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.7942 9983.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.7940 9982.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9980.5087 9982.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9981.9349 9984.1396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9981.2201 9983.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9981.2201 9982.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9981.9349 9982.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.6492 9982.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.6492 9983.7268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9987.6487 9984.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.6489 9984.9662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9988.3627 9983.7291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 13  2  1  0  0  0  0
 14  3  1  0  0  0  0
  1 12  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
 20 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 21 11  1  1  0  0  0
 21  4  1  0  0  0  0
 17 12  2  0  0  0  0
 15 18  2  0  0  0  0
  7  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 22  1  0  0  0  0
 22 24  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012850

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H](CCC[C@]1(C)CCC2=CC(O)=C(C)C(C)=C2O1)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O4/c1-13(7-8-18(22)23)6-5-10-20(4)11-9-16-12-17(21)14(2)15(3)19(16)24-20/h12-13,21H,5-11H2,1-4H3,(H,22,23)/t13-,20+/m0/s1

> <INCHI_KEY>
JFXDIXKMINYLIK-RNODOKPDSA-N

> <FORMULA>
C20H30O4

> <MOLECULAR_WEIGHT>
334.456

> <EXACT_MASS>
334.214409446

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
39.13273618164243

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S)-7-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-4-methylheptanoic acid

> <ALOGPS_LOGP>
4.62

> <JCHEM_LOGP>
5.432603923

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.470461148544944

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.648239328791202

> <JCHEM_PKA_STRONGEST_BASIC>
-4.852416276999376

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
95.29509999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-7-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydro-1-benzopyran-2-yl]-4-methylheptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012850
     RDKit          3D
7'-Carboxy-gamma-chromanol
 54 55  0  0  0  0  0  0  0  0999 V2000
   -6.5624    0.8444   -0.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3172    0.1628   -0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4185   -1.0001    0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6843   -1.5008    0.6956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2791   -1.6565    0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0547   -1.1528    0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9319    0.0142   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0612    0.6381   -0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9433    1.8841   -1.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6355    0.4312   -0.4459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6391    0.4424    0.5962 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8270    1.7595    1.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7285    0.4907   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8246    0.5144    0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2170    0.5995    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5172   -0.5571   -0.5576 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4340   -1.8792    0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7200   -0.5239   -1.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607   -0.4113   -0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4624    0.7919   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8718    1.8789   -0.2003 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6162    0.7931    0.6797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8494   -0.7042    1.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7738   -1.7755    0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3798    0.6915   -0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4188    1.9510   -0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8988    0.3894   -1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7571   -2.3508    1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3392   -2.5698    1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8005    1.9804   -2.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9150    2.7286   -0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0126    1.8986   -2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4915    2.5745    0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068    1.8347    2.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9038    1.9467    1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8020   -0.4582   -0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7626    1.3139   -0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7502    1.4116    1.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8267   -0.4278    1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2969    1.5315   -0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9818    0.6518    1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6379   -0.6429   -1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865   -2.0829    0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0459   -1.8539    1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213   -2.6517   -0.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5442    0.2864   -2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7014   -1.4785   -2.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2502   -1.3385   -0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7902   -0.5844   -1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7143    1.4173    1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0302   -1.2206    1.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3756   -0.3110    2.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9813   -2.4752    1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3363   -2.2456    0.0662 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 11 23  1  0
 23 24  1  0
  8  2  1  0
 24  6  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  6
 17 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
M  END

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0    8630.2838638.613   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8627.6158637.065   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0    8627.6158633.972   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0    8635.6088637.065   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8636.9418636.295   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8638.2778637.065   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8639.6098636.295   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8640.9458637.065   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8642.2788636.295   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8639.6098634.756   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8634.2748637.839   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8630.2838637.060   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8628.9498636.290   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8628.9498634.750   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8630.2838633.980   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0    8632.9458637.061   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0    8631.6118636.290   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8631.6118634.750   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8632.9458633.980   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8634.2798634.750   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8634.2798636.290   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8643.6118637.064   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0    8643.6118638.604   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0    8644.9448636.294   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   13                                                            
CONECT    3   14                                                            
CONECT    4    5   21                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    8   10    6                                                  
CONECT    8    7    9                                                       
CONECT    9    8   22                                                       
CONECT   10    7                                                            
CONECT   11   21                                                            
CONECT   12   13    1   17                                                  
CONECT   13   12   14    2                                                  
CONECT   14   13   15    3                                                  
CONECT   15   14   18                                                       
CONECT   16   17   21                                                       
CONECT   17   18   16   12                                                  
CONECT   18   17   19   15                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16   11    4                                             
CONECT   22    9   24   23                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0012850
HETATM    1  C1  UNL     1      -6.562   0.844  -0.808  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.317   0.163  -0.346  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.418  -1.000   0.399  1.00  0.00           C  
HETATM    4  O1  UNL     1      -6.684  -1.501   0.696  1.00  0.00           O  
HETATM    5  C4  UNL     1      -4.279  -1.656   0.842  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.055  -1.153   0.543  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.932   0.014  -0.204  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.061   0.638  -0.627  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.943   1.884  -1.426  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.636   0.431  -0.446  1.00  0.00           O  
HETATM   11  C9  UNL     1      -0.639   0.442   0.596  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.827   1.760   1.320  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.729   0.491  -0.057  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.825   0.514   0.937  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.217   0.600   0.320  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.517  -0.557  -0.558  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.434  -1.879   0.222  1.00  0.00           C  
HETATM   18  C16 UNL     1       4.720  -0.524  -1.409  1.00  0.00           C  
HETATM   19  C17 UNL     1       6.061  -0.411  -0.826  1.00  0.00           C  
HETATM   20  C18 UNL     1       6.462   0.792  -0.141  1.00  0.00           C  
HETATM   21  O3  UNL     1       5.872   1.879  -0.200  1.00  0.00           O  
HETATM   22  O4  UNL     1       7.616   0.793   0.680  1.00  0.00           O  
HETATM   23  C19 UNL     1      -0.849  -0.704   1.516  1.00  0.00           C  
HETATM   24  C20 UNL     1      -1.774  -1.775   0.967  1.00  0.00           C  
HETATM   25  H1  UNL     1      -7.380   0.692  -0.052  1.00  0.00           H  
HETATM   26  H2  UNL     1      -6.419   1.951  -0.874  1.00  0.00           H  
HETATM   27  H3  UNL     1      -6.899   0.389  -1.748  1.00  0.00           H  
HETATM   28  H4  UNL     1      -6.757  -2.351   1.239  1.00  0.00           H  
HETATM   29  H5  UNL     1      -4.339  -2.570   1.427  1.00  0.00           H  
HETATM   30  H6  UNL     1      -4.800   1.980  -2.116  1.00  0.00           H  
HETATM   31  H7  UNL     1      -3.915   2.729  -0.714  1.00  0.00           H  
HETATM   32  H8  UNL     1      -3.013   1.899  -2.024  1.00  0.00           H  
HETATM   33  H9  UNL     1      -0.492   2.575   0.625  1.00  0.00           H  
HETATM   34  H10 UNL     1      -0.207   1.835   2.222  1.00  0.00           H  
HETATM   35  H11 UNL     1      -1.904   1.947   1.489  1.00  0.00           H  
HETATM   36  H12 UNL     1       0.802  -0.458  -0.656  1.00  0.00           H  
HETATM   37  H13 UNL     1       0.763   1.314  -0.794  1.00  0.00           H  
HETATM   38  H14 UNL     1       1.750   1.412   1.604  1.00  0.00           H  
HETATM   39  H15 UNL     1       1.827  -0.428   1.515  1.00  0.00           H  
HETATM   40  H16 UNL     1       3.297   1.532  -0.289  1.00  0.00           H  
HETATM   41  H17 UNL     1       3.982   0.652   1.116  1.00  0.00           H  
HETATM   42  H18 UNL     1       2.638  -0.643  -1.275  1.00  0.00           H  
HETATM   43  H19 UNL     1       2.386  -2.083   0.432  1.00  0.00           H  
HETATM   44  H20 UNL     1       4.046  -1.854   1.125  1.00  0.00           H  
HETATM   45  H21 UNL     1       3.821  -2.652  -0.461  1.00  0.00           H  
HETATM   46  H22 UNL     1       4.544   0.286  -2.179  1.00  0.00           H  
HETATM   47  H23 UNL     1       4.701  -1.479  -2.034  1.00  0.00           H  
HETATM   48  H24 UNL     1       6.250  -1.338  -0.187  1.00  0.00           H  
HETATM   49  H25 UNL     1       6.790  -0.584  -1.702  1.00  0.00           H  
HETATM   50  H26 UNL     1       7.714   1.417   1.469  1.00  0.00           H  
HETATM   51  H27 UNL     1       0.030  -1.221   1.887  1.00  0.00           H  
HETATM   52  H28 UNL     1      -1.376  -0.311   2.436  1.00  0.00           H  
HETATM   53  H29 UNL     1      -1.981  -2.475   1.778  1.00  0.00           H  
HETATM   54  H30 UNL     1      -1.336  -2.246   0.066  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    3    8
CONECT    3    4    5
CONECT    4   28
CONECT    5    6    6   29
CONECT    6    7   24
CONECT    7    8    8   10
CONECT    8    9
CONECT    9   30   31   32
CONECT   10   11
CONECT   11   12   13   23
CONECT   12   33   34   35
CONECT   13   14   36   37
CONECT   14   15   38   39
CONECT   15   16   40   41
CONECT   16   17   18   42
CONECT   17   43   44   45
CONECT   18   19   46   47
CONECT   19   20   48   49
CONECT   20   21   21   22
CONECT   22   50
CONECT   23   24   51   52
CONECT   24   53   54
END

HMDB0012850
     RDKit          3D
7'-Carboxy-gamma-chromanol
 54 55  0  0  0  0  0  0  0  0999 V2000
   -6.5624    0.8444   -0.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3172    0.1628   -0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4185   -1.0001    0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6843   -1.5008    0.6956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2791   -1.6565    0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0547   -1.1528    0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9319    0.0142   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0612    0.6381   -0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9433    1.8841   -1.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6355    0.4312   -0.4459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6391    0.4424    0.5962 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8270    1.7595    1.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7285    0.4907   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8246    0.5144    0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2170    0.5995    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5172   -0.5571   -0.5576 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4340   -1.8792    0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7200   -0.5239   -1.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607   -0.4113   -0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4624    0.7919   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8718    1.8789   -0.2003 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6162    0.7931    0.6797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8494   -0.7042    1.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7738   -1.7755    0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3798    0.6915   -0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4188    1.9510   -0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8988    0.3894   -1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7571   -2.3508    1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3392   -2.5698    1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8005    1.9804   -2.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9150    2.7286   -0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0126    1.8986   -2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4915    2.5745    0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068    1.8347    2.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9038    1.9467    1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8020   -0.4582   -0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7626    1.3139   -0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7502    1.4116    1.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8267   -0.4278    1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2969    1.5315   -0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9818    0.6518    1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6379   -0.6429   -1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865   -2.0829    0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0459   -1.8539    1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213   -2.6517   -0.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5442    0.2864   -2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7014   -1.4785   -2.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2502   -1.3385   -0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7902   -0.5844   -1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7143    1.4173    1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0302   -1.2206    1.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3756   -0.3110    2.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9813   -2.4752    1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3363   -2.2456    0.0662 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 11 23  1  0
 23 24  1  0
  8  2  1  0
 24  6  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  6
 17 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(4S)-7-[(2R)-6-Hydroxy-2,7,8-trimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-4-methylheptanoate	HMDB
Γ-CMHHC	HMDB
gamma-CMHHC	HMDB
γ-Carboxymethylhexyl hydroxychroman	HMDB
γ-Carboxymethylhexylhydroxychroman	HMDB
gamma-Carboxymethylhexyl hydroxychroman	HMDB
gamma-Carboxymethylhexylhydroxychroman	HMDB

Chemical Formula

C₂₀H₃₀O₄

Average Molecular Weight

334.456

Monoisotopic Molecular Weight

334.214409446

IUPAC Name

(4S)-7-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-4-methylheptanoic acid

Traditional Name

(4S)-7-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydro-1-benzopyran-2-yl]-4-methylheptanoic acid

CAS Registry Number

1221262-13-0

SMILES

C[C@@H](CCC[C@]1(C)CCC2=CC(O)=C(C)C(C)=C2O1)CCC(O)=O

InChI Identifier

InChI=1S/C20H30O4/c1-13(7-8-18(22)23)6-5-10-20(4)11-9-16-12-17(21)14(2)15(3)19(16)24-20/h12-13,21H,5-11H2,1-4H3,(H,22,23)/t13-,20+/m0/s1

InChI Key

JFXDIXKMINYLIK-RNODOKPDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

1-benzopyrans

Alternative Parents

Substituents

1-benzopyran
Medium-chain fatty acid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Branched fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Methyl-branched fatty acid
Fatty acyl
Fatty acid
Benzenoid
Monocarboxylic acid or derivatives
Oxacycle
Ether
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

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	0.0058 g/L	ALOGPS
logP	4.62	ALOGPS
logP	5.43	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.65	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	95.3 m³·mol⁻¹	ChemAxon
Polarizability	39.13 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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+H]+	185.583	30932474
DeepCCS	[M-H]-	183.225	30932474
DeepCCS	[M-2H]-	217.347	30932474
DeepCCS	[M+Na]+	192.7	30932474
AllCCS	[M+H]+	186.0	32859911
AllCCS	[M+H-H2O]+	183.0	32859911
AllCCS	[M+NH4]+	188.7	32859911
AllCCS	[M+Na]+	189.5	32859911
AllCCS	[M-H]-	189.5	32859911
AllCCS	[M+Na-2H]-	190.3	32859911
AllCCS	[M+HCOO]-	191.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7'-Carboxy-gamma-chromanol	C[C@@H](CCC[C@]1(C)CCC2=CC(O)=C(C)C(C)=C2O1)CCC(O)=O	3957.2	Standard polar	33892256
7'-Carboxy-gamma-chromanol	C[C@@H](CCC[C@]1(C)CCC2=CC(O)=C(C)C(C)=C2O1)CCC(O)=O	2685.3	Standard non polar	33892256
7'-Carboxy-gamma-chromanol	C[C@@H](CCC[C@]1(C)CCC2=CC(O)=C(C)C(C)=C2O1)CCC(O)=O	2811.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7'-Carboxy-gamma-chromanol,1TMS,isomer #1	CC1=C(O[Si](C)(C)C)C=C2CC[C@@](C)(CCC[C@H](C)CCC(=O)O)OC2=C1C	2708.1	Semi standard non polar	33892256
7'-Carboxy-gamma-chromanol,1TMS,isomer #2	CC1=C(O)C=C2CC[C@@](C)(CCC[C@H](C)CCC(=O)O[Si](C)(C)C)OC2=C1C	2674.2	Semi standard non polar	33892256
7'-Carboxy-gamma-chromanol,2TMS,isomer #1	CC1=C(O[Si](C)(C)C)C=C2CC[C@@](C)(CCC[C@H](C)CCC(=O)O[Si](C)(C)C)OC2=C1C	2689.8	Semi standard non polar	33892256
7'-Carboxy-gamma-chromanol,1TBDMS,isomer #1	CC1=C(O[Si](C)(C)C(C)(C)C)C=C2CC[C@@](C)(CCC[C@H](C)CCC(=O)O)OC2=C1C	2972.1	Semi standard non polar	33892256
7'-Carboxy-gamma-chromanol,1TBDMS,isomer #2	CC1=C(O)C=C2CC[C@@](C)(CCC[C@H](C)CCC(=O)O[Si](C)(C)C(C)(C)C)OC2=C1C	2936.8	Semi standard non polar	33892256
7'-Carboxy-gamma-chromanol,2TBDMS,isomer #1	CC1=C(O[Si](C)(C)C(C)(C)C)C=C2CC[C@@](C)(CCC[C@H](C)CCC(=O)O[Si](C)(C)C(C)(C)C)OC2=C1C	3179.3	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 - 7'-Carboxy-gamma-chromanol 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 - 7'-Carboxy-gamma-chromanol 10V, Positive-QTOF	splash10-014r-0539000000-6050268e609a16466634	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7'-Carboxy-gamma-chromanol 20V, Positive-QTOF	splash10-0udi-1921000000-7fda212da468ee981e95	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7'-Carboxy-gamma-chromanol 40V, Positive-QTOF	splash10-1000-5900000000-5c8150efaf5eae1bce1f	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7'-Carboxy-gamma-chromanol 10V, Negative-QTOF	splash10-001i-0119000000-9efcbf3debf6e3fab178	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7'-Carboxy-gamma-chromanol 20V, Negative-QTOF	splash10-00lb-1749000000-0ef6f3c235f3a19bf981	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7'-Carboxy-gamma-chromanol 40V, Negative-QTOF	splash10-0a4j-9841000000-7e52b90564e14a9bfb9e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7'-Carboxy-gamma-chromanol 10V, Negative-QTOF	splash10-00li-0059000000-951a5f97c523abed2dbc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7'-Carboxy-gamma-chromanol 20V, Negative-QTOF	splash10-00kb-2936000000-ad8508fe5d137c7c62b0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7'-Carboxy-gamma-chromanol 40V, Negative-QTOF	splash10-0076-2951000000-edc264cfd7d7cc48b18b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7'-Carboxy-gamma-chromanol 10V, Positive-QTOF	splash10-00ks-0195000000-f475a6e7b1f959cd7904	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7'-Carboxy-gamma-chromanol 20V, Positive-QTOF	splash10-0002-1390000000-abe1846fbee337e380b1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7'-Carboxy-gamma-chromanol 40V, Positive-QTOF	splash10-0fdo-5900000000-892525c38c02793675e1	2021-09-25	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

74854294

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

134159053

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

CE5721

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Zhao Y, Lee MJ, Cheung C, Ju JH, Chen YK, Liu B, Hu LQ, Yang CS: Analysis of multiple metabolites of tocopherols and tocotrienols in mice and humans. J Agric Food Chem. 2010 Apr 28;58(8):4844-52. doi: 10.1021/jf904464u. [PubMed:20222730 ]

Showing metabocard for 7'-Carboxy-gamma-chromanol (HMDB0012850)

MOL for HMDB0012850 (7'-Carboxy-gamma-chromanol)

3D MOL for HMDB0012850 (7'-Carboxy-gamma-chromanol)

3D SDF for HMDB0012850 (7'-Carboxy-gamma-chromanol)

3D-SDF for HMDB0012850 (7'-Carboxy-gamma-chromanol)

PDB for HMDB0012850 (7'-Carboxy-gamma-chromanol)

3D PDB for HMDB0012850 (7'-Carboxy-gamma-chromanol)

SMILES for HMDB0012850 (7'-Carboxy-gamma-chromanol)

INCHI for HMDB0012850 (7'-Carboxy-gamma-chromanol)

Structure for HMDB0012850 (7'-Carboxy-gamma-chromanol)

3D Structure for HMDB0012850 (7'-Carboxy-gamma-chromanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra