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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:57:18 UTC

Update Date

2022-03-07 02:56:35 UTC

HMDB ID

HMDB0040415

Secondary Accession Numbers

HMDB40415

Metabolite Identification

Common Name

28-Hydroxymangiferonic acid

Description

28-Hydroxymangiferonic acid belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. 28-Hydroxymangiferonic acid 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 05061311502D          

 34 38  0  0  0  0            999 V2000
    4.2685    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0438    3.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9030    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3966    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7202    3.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9938    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2266    3.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9157    4.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2485    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092    0.8706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0985    4.8094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4221    5.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 16 15  1  0  0  0  0
 19  1  1  0  0  0  0
 19  7  1  0  0  0  0
 20  2  1  0  0  0  0
 20  8  2  0  0  0  0
 21 11  1  0  0  0  0
 21 19  1  0  0  0  0
 22  9  1  0  0  0  0
 23 10  1  0  0  0  0
 24 12  1  0  0  0  0
 25 20  1  0  0  0  0
 26  3  1  0  0  0  0
 26 18  1  0  0  0  0
 26 22  1  0  0  0  0
 26 24  1  0  0  0  0
 27  4  1  0  0  0  0
 27 15  1  0  0  0  0
 27 21  1  0  0  0  0
 28  5  1  0  0  0  0
 28 13  1  0  0  0  0
 28 23  1  0  0  0  0
 28 27  1  0  0  0  0
 29 14  1  0  0  0  0
 29 17  1  0  0  0  0
 29 22  1  0  0  0  0
 30 16  1  0  0  0  0
 30 17  1  0  0  0  0
 30 23  1  0  0  0  0
 30 29  1  0  0  0  0
 31 18  1  0  0  0  0
 32 24  2  0  0  0  0
 33 25  2  0  0  0  0
 34 25  1  0  0  0  0
M  END

HMDB0040415
     RDKit          3D
28-Hydroxymangiferonic acid
 80 84  0  0  0  0  0  0  0  0999 V2000
    7.8982    2.6459    0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9506    1.8584   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6559    1.9794   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5784    1.3163   -0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8109    0.4848    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450   -0.2656   -0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3156   -1.1561   -1.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9296   -0.9810    0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4614    0.0844    1.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4529   -0.7305    2.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500   -1.4748    1.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7732   -2.7644    2.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6057   -0.7414    0.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5150    0.7662    1.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9847    1.2297    1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5752    1.0065   -0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0927    1.1696   -0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6442    1.1159    1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4835    2.5269   -0.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9398    3.5681   -0.0948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7067    0.1453   -1.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6734   -0.5036   -0.7355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0788   -0.0288   -2.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5613   -0.1401   -2.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2387   -0.2893   -0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6471   -1.5981   -0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1769   -1.0950   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2599   -1.8574   -1.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1309   -1.2503   -1.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6468   -1.6712    0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9718   -3.1443    0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5089    0.9941   -1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8993    0.2756   -2.0692 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9197    0.9398   -1.3614 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7020    1.9264    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2947    3.5123    0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3650    2.8860    1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3712    2.6817    0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8837    2.1523   -1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8860    0.7058   -1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4705    1.1893    0.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298   -0.2755    0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0557    0.5258   -0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4212   -1.2035   -1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0230   -0.7910   -2.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9911   -2.2160   -1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6374   -1.6208    1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0902    0.9170    1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2718    0.3335    2.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0582   -1.5047    2.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1295   -0.2232    3.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5166   -3.3442    1.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0495   -3.3288    2.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3659   -2.3967    2.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3424   -0.9948    1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1097    1.2632    0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0932    1.1370    1.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5174    0.5465    1.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0606    2.2822    1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1770    1.8199   -0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1279    1.8941    1.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5832    0.1227    1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7064    1.4047    1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5912    2.5606   -0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1242    2.4987   -1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4043    4.3970   -0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3796    0.8015   -3.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5285   -0.9572   -2.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2757   -0.9808   -2.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1496    0.7953   -2.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1594   -1.5915    0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8958   -2.4456   -0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5138   -1.7583   -2.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2632   -2.9418   -1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684   -0.1891   -1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271   -1.7362   -1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9739   -3.3789    0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0505   -3.4619   -0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929   -3.8145    0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4321    0.3864   -0.6952 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
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 29 30  1  0
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  2 32  1  0
 32 33  2  0
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 30 11  1  0
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  1 35  1  0
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  3 38  1  0
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 23 67  1  0
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 24 69  1  0
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 28 73  1  0
 28 74  1  0
 29 75  1  0
 29 76  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
 34 80  1  0
M  END


  Mrv0541 05061311502D          

 34 38  0  0  0  0            999 V2000
    4.2685    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0438    3.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9030    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3966    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7202    3.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9157    4.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6242    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092    0.8706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0985    4.8094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4221    5.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
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 26 24  1  0  0  0  0
 27  4  1  0  0  0  0
 27 15  1  0  0  0  0
 27 21  1  0  0  0  0
 28  5  1  0  0  0  0
 28 13  1  0  0  0  0
 28 23  1  0  0  0  0
 28 27  1  0  0  0  0
 29 14  1  0  0  0  0
 29 17  1  0  0  0  0
 29 22  1  0  0  0  0
 30 16  1  0  0  0  0
 30 17  1  0  0  0  0
 30 23  1  0  0  0  0
 30 29  1  0  0  0  0
 31 18  1  0  0  0  0
 32 24  2  0  0  0  0
 33 25  2  0  0  0  0
 34 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040415

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CC\C=C(\C)C(O)=O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(=O)C4(C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O4/c1-19(7-6-8-20(2)25(33)34)21-11-13-28(5)23-10-9-22-26(3,18-31)24(32)12-14-29(22)17-30(23,29)16-15-27(21,28)4/h8,19,21-23,31H,6-7,9-18H2,1-5H3,(H,33,34)/b20-8-

> <INCHI_KEY>
JRQCOSMCTGXCGO-ZBKNUEDVSA-N

> <FORMULA>
C30H46O4

> <MOLECULAR_WEIGHT>
470.6838

> <EXACT_MASS>
470.33960996

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
55.592886386854275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-6-[7-(hydroxymethyl)-7,12,16-trimethyl-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-2-methylhept-2-enoic acid

> <ALOGPS_LOGP>
5.16

> <JCHEM_LOGP>
6.022111527333333

> <ALOGPS_LOGS>
-5.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.954920584961446

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.772298819048946

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8184902565394125

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
134.70279999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.69e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-6-[7-(hydroxymethyl)-7,12,16-trimethyl-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-2-methylhept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040415
     RDKit          3D
28-Hydroxymangiferonic acid
 80 84  0  0  0  0  0  0  0  0999 V2000
    7.8982    2.6459    0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9506    1.8584   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6559    1.9794   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5784    1.3163   -0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8109    0.4848    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450   -0.2656   -0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3156   -1.1561   -1.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9296   -0.9810    0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4614    0.0844    1.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4529   -0.7305    2.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500   -1.4748    1.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7732   -2.7644    2.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6057   -0.7414    0.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5150    0.7662    1.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9847    1.2297    1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5752    1.0065   -0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0927    1.1696   -0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6442    1.1159    1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4835    2.5269   -0.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9398    3.5681   -0.0948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7067    0.1453   -1.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6734   -0.5036   -0.7355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0788   -0.0288   -2.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5613   -0.1401   -2.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2387   -0.2893   -0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6471   -1.5981   -0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1769   -1.0950   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2599   -1.8574   -1.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1309   -1.2503   -1.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6468   -1.6712    0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9718   -3.1443    0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5089    0.9941   -1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8993    0.2756   -2.0692 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9197    0.9398   -1.3614 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7020    1.9264    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2947    3.5123    0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3650    2.8860    1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3712    2.6817    0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8837    2.1523   -1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8860    0.7058   -1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4705    1.1893    0.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298   -0.2755    0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0557    0.5258   -0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4212   -1.2035   -1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0230   -0.7910   -2.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9911   -2.2160   -1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6374   -1.6208    1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0902    0.9170    1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2718    0.3335    2.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0582   -1.5047    2.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1295   -0.2232    3.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5166   -3.3442    1.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0495   -3.3288    2.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3659   -2.3967    2.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3424   -0.9948    1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1097    1.2632    0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0932    1.1370    1.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5174    0.5465    1.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0606    2.2822    1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1770    1.8199   -0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1279    1.8941    1.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5832    0.1227    1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7064    1.4047    1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5912    2.5606   -0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1242    2.4987   -1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4043    4.3970   -0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3796    0.8015   -3.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5285   -0.9572   -2.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2757   -0.9808   -2.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1496    0.7953   -2.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1594   -1.5915    0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8958   -2.4456   -0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5138   -1.7583   -2.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2632   -2.9418   -1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684   -0.1891   -1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271   -1.7362   -1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9739   -3.3789    0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0505   -3.4619   -0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929   -3.8145    0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4321    0.3864   -0.6952 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 17 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  2 32  1  0
 32 33  2  0
 32 34  1  0
 30  8  1  0
 30 11  1  0
 27 13  1  0
 25 16  1  0
 27 25  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 12 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 18 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 26 71  1  0
 26 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  0
 29 76  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
 34 80  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       7.968   6.757   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.015   7.130   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.007   0.186   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.735   5.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.172   1.221   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.019   6.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.074   5.119   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.544   6.125   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.985   0.725   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.501   0.996   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.031   2.635   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.993   4.257   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.756   1.771   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.523   4.528   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.071   5.342   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.555   5.071   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.039   4.799   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.855   0.858   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.548   5.330   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.490   7.340   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.603   4.114   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.993   1.903   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.025   2.445   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.516   2.809   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.909   8.767   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.523   1.632   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.064   4.164   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.541   2.716   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.516   3.351   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.032   3.622   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.191   1.625   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -3.032   2.538   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      11.384   8.978   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      13.855   9.983   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3   26                                                            
CONECT    4   27                                                            
CONECT    5   28                                                            
CONECT    6    7    8                                                       
CONECT    7    6   19                                                       
CONECT    8    6   20                                                       
CONECT    9   10   22                                                       
CONECT   10    9   23                                                       
CONECT   11   13   21                                                       
CONECT   12   14   24                                                       
CONECT   13   11   28                                                       
CONECT   14   12   29                                                       
CONECT   15   16   27                                                       
CONECT   16   15   30                                                       
CONECT   17   29   30                                                       
CONECT   18   26   31                                                       
CONECT   19    1    7   21                                                  
CONECT   20    2    8   25                                                  
CONECT   21   11   19   27                                                  
CONECT   22    9   26   29                                                  
CONECT   23   10   28   30                                                  
CONECT   24   12   26   32                                                  
CONECT   25   20   33   34                                                  
CONECT   26    3   18   22   24                                             
CONECT   27    4   15   21   28                                             
CONECT   28    5   13   23   27                                             
CONECT   29   14   17   22   30                                             
CONECT   30   16   17   23   29                                             
CONECT   31   18                                                            
CONECT   32   24                                                            
CONECT   33   25                                                            
CONECT   34   25                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    HMDB0040415
HETATM    1  C1  UNL     1       7.898   2.646   0.635  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.951   1.858  -0.257  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.656   1.979  -0.088  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.578   1.316  -0.835  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.811   0.485   0.206  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.645  -0.266  -0.463  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.316  -1.156  -1.485  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.930  -0.981   0.619  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.461   0.084   1.631  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.453  -0.731   2.375  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.350  -1.475   1.325  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.773  -2.764   2.010  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.606  -0.741   0.952  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.515   0.766   1.044  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.985   1.230   1.111  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.575   1.006  -0.230  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.093   1.170  -0.217  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.644   1.116   1.178  1.00  0.00           C  
HETATM   19  C19 UNL     1      -5.484   2.527  -0.808  1.00  0.00           C  
HETATM   20  O1  UNL     1      -4.940   3.568  -0.095  1.00  0.00           O  
HETATM   21  C20 UNL     1      -5.707   0.145  -1.108  1.00  0.00           C  
HETATM   22  O2  UNL     1      -6.673  -0.504  -0.735  1.00  0.00           O  
HETATM   23  C21 UNL     1      -5.079  -0.029  -2.448  1.00  0.00           C  
HETATM   24  C22 UNL     1      -3.561  -0.140  -2.351  1.00  0.00           C  
HETATM   25  C23 UNL     1      -3.239  -0.289  -0.890  1.00  0.00           C  
HETATM   26  C24 UNL     1      -3.647  -1.598  -0.330  1.00  0.00           C  
HETATM   27  C25 UNL     1      -2.177  -1.095  -0.362  1.00  0.00           C  
HETATM   28  C26 UNL     1      -1.260  -1.857  -1.265  1.00  0.00           C  
HETATM   29  C27 UNL     1       0.131  -1.250  -1.118  1.00  0.00           C  
HETATM   30  C28 UNL     1       0.647  -1.671   0.230  1.00  0.00           C  
HETATM   31  C29 UNL     1       0.972  -3.144   0.112  1.00  0.00           C  
HETATM   32  C30 UNL     1       7.509   0.994  -1.262  1.00  0.00           C  
HETATM   33  O3  UNL     1       6.899   0.276  -2.069  1.00  0.00           O  
HETATM   34  O4  UNL     1       8.920   0.940  -1.361  1.00  0.00           O  
HETATM   35  H1  UNL     1       8.702   1.926   0.895  1.00  0.00           H  
HETATM   36  H2  UNL     1       8.295   3.512   0.086  1.00  0.00           H  
HETATM   37  H3  UNL     1       7.365   2.886   1.556  1.00  0.00           H  
HETATM   38  H4  UNL     1       5.371   2.682   0.734  1.00  0.00           H  
HETATM   39  H5  UNL     1       3.884   2.152  -1.172  1.00  0.00           H  
HETATM   40  H6  UNL     1       4.886   0.706  -1.670  1.00  0.00           H  
HETATM   41  H7  UNL     1       3.470   1.189   0.969  1.00  0.00           H  
HETATM   42  H8  UNL     1       4.530  -0.276   0.570  1.00  0.00           H  
HETATM   43  H9  UNL     1       2.056   0.526  -0.962  1.00  0.00           H  
HETATM   44  H10 UNL     1       4.421  -1.204  -1.367  1.00  0.00           H  
HETATM   45  H11 UNL     1       3.023  -0.791  -2.489  1.00  0.00           H  
HETATM   46  H12 UNL     1       2.991  -2.216  -1.437  1.00  0.00           H  
HETATM   47  H13 UNL     1       2.637  -1.621   1.170  1.00  0.00           H  
HETATM   48  H14 UNL     1       1.090   0.917   1.047  1.00  0.00           H  
HETATM   49  H15 UNL     1       2.272   0.333   2.350  1.00  0.00           H  
HETATM   50  H16 UNL     1       1.058  -1.505   2.940  1.00  0.00           H  
HETATM   51  H17 UNL     1      -0.130  -0.223   3.133  1.00  0.00           H  
HETATM   52  H18 UNL     1      -1.517  -3.344   1.441  1.00  0.00           H  
HETATM   53  H19 UNL     1       0.050  -3.329   2.454  1.00  0.00           H  
HETATM   54  H20 UNL     1      -1.366  -2.397   2.912  1.00  0.00           H  
HETATM   55  H21 UNL     1      -2.342  -0.995   1.779  1.00  0.00           H  
HETATM   56  H22 UNL     1      -1.110   1.263   0.167  1.00  0.00           H  
HETATM   57  H23 UNL     1      -1.093   1.137   1.994  1.00  0.00           H  
HETATM   58  H24 UNL     1      -3.517   0.547   1.835  1.00  0.00           H  
HETATM   59  H25 UNL     1      -3.061   2.282   1.385  1.00  0.00           H  
HETATM   60  H26 UNL     1      -3.177   1.820  -0.908  1.00  0.00           H  
HETATM   61  H27 UNL     1      -5.128   1.894   1.769  1.00  0.00           H  
HETATM   62  H28 UNL     1      -5.583   0.123   1.643  1.00  0.00           H  
HETATM   63  H29 UNL     1      -6.706   1.405   1.130  1.00  0.00           H  
HETATM   64  H30 UNL     1      -6.591   2.561  -0.852  1.00  0.00           H  
HETATM   65  H31 UNL     1      -5.124   2.499  -1.860  1.00  0.00           H  
HETATM   66  H32 UNL     1      -5.404   4.397  -0.372  1.00  0.00           H  
HETATM   67  H33 UNL     1      -5.380   0.801  -3.124  1.00  0.00           H  
HETATM   68  H34 UNL     1      -5.529  -0.957  -2.880  1.00  0.00           H  
HETATM   69  H35 UNL     1      -3.276  -0.981  -2.979  1.00  0.00           H  
HETATM   70  H36 UNL     1      -3.150   0.795  -2.785  1.00  0.00           H  
HETATM   71  H37 UNL     1      -4.159  -1.592   0.638  1.00  0.00           H  
HETATM   72  H38 UNL     1      -3.896  -2.446  -0.997  1.00  0.00           H  
HETATM   73  H39 UNL     1      -1.514  -1.758  -2.334  1.00  0.00           H  
HETATM   74  H40 UNL     1      -1.263  -2.942  -1.036  1.00  0.00           H  
HETATM   75  H41 UNL     1       0.068  -0.189  -1.305  1.00  0.00           H  
HETATM   76  H42 UNL     1       0.727  -1.736  -1.924  1.00  0.00           H  
HETATM   77  H43 UNL     1       1.974  -3.379   0.534  1.00  0.00           H  
HETATM   78  H44 UNL     1       1.051  -3.462  -0.971  1.00  0.00           H  
HETATM   79  H45 UNL     1       0.193  -3.815   0.524  1.00  0.00           H  
HETATM   80  H46 UNL     1       9.432   0.386  -0.695  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    3   32
CONECT    3    4   38
CONECT    4    5   39   40
CONECT    5    6   41   42
CONECT    6    7    8   43
CONECT    7   44   45   46
CONECT    8    9   30   47
CONECT    9   10   48   49
CONECT   10   11   50   51
CONECT   11   12   13   30
CONECT   12   52   53   54
CONECT   13   14   27   55
CONECT   14   15   56   57
CONECT   15   16   58   59
CONECT   16   17   25   60
CONECT   17   18   19   21
CONECT   18   61   62   63
CONECT   19   20   64   65
CONECT   20   66
CONECT   21   22   22   23
CONECT   23   24   67   68
CONECT   24   25   69   70
CONECT   25   26   27
CONECT   26   27   71   72
CONECT   27   28
CONECT   28   29   73   74
CONECT   29   30   75   76
CONECT   30   31
CONECT   31   77   78   79
CONECT   32   33   33   34
CONECT   34   80
END

HMDB0040415
     RDKit          3D
28-Hydroxymangiferonic acid
 80 84  0  0  0  0  0  0  0  0999 V2000
    7.8982    2.6459    0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9506    1.8584   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6559    1.9794   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5784    1.3163   -0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8109    0.4848    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450   -0.2656   -0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3156   -1.1561   -1.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9296   -0.9810    0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4614    0.0844    1.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4529   -0.7305    2.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500   -1.4748    1.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7732   -2.7644    2.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6057   -0.7414    0.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5150    0.7662    1.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9847    1.2297    1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5752    1.0065   -0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0927    1.1696   -0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6442    1.1159    1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4835    2.5269   -0.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9398    3.5681   -0.0948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7067    0.1453   -1.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6734   -0.5036   -0.7355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0788   -0.0288   -2.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5613   -0.1401   -2.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2387   -0.2893   -0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6471   -1.5981   -0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1769   -1.0950   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2599   -1.8574   -1.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1309   -1.2503   -1.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6468   -1.6712    0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9718   -3.1443    0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5089    0.9941   -1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8993    0.2756   -2.0692 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9197    0.9398   -1.3614 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7020    1.9264    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2947    3.5123    0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3650    2.8860    1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3712    2.6817    0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8837    2.1523   -1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8860    0.7058   -1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4705    1.1893    0.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298   -0.2755    0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0557    0.5258   -0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4212   -1.2035   -1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0230   -0.7910   -2.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9911   -2.2160   -1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6374   -1.6208    1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0902    0.9170    1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2718    0.3335    2.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0582   -1.5047    2.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1295   -0.2232    3.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5166   -3.3442    1.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0495   -3.3288    2.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3659   -2.3967    2.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3424   -0.9948    1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1097    1.2632    0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0932    1.1370    1.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5174    0.5465    1.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0606    2.2822    1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1770    1.8199   -0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1279    1.8941    1.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5832    0.1227    1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7064    1.4047    1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5912    2.5606   -0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1242    2.4987   -1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4043    4.3970   -0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3796    0.8015   -3.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5285   -0.9572   -2.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2757   -0.9808   -2.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1496    0.7953   -2.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1594   -1.5915    0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8958   -2.4456   -0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5138   -1.7583   -2.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2632   -2.9418   -1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684   -0.1891   -1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271   -1.7362   -1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9739   -3.3789    0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0505   -3.4619   -0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929   -3.8145    0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4321    0.3864   -0.6952 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 17 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  2 32  1  0
 32 33  2  0
 32 34  1  0
 30  8  1  0
 30 11  1  0
 27 13  1  0
 25 16  1  0
 27 25  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 12 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 18 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 26 71  1  0
 26 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  0
 29 76  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
 34 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
28-Hydroxymangiferonate	Generator
(2Z)-6-[7-(Hydroxymethyl)-7,12,16-trimethyl-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-2-methylhept-2-enoate	Generator

Chemical Formula

C₃₀H₄₆O₄

Average Molecular Weight

470.6838

Monoisotopic Molecular Weight

470.33960996

IUPAC Name

(2Z)-6-[7-(hydroxymethyl)-7,12,16-trimethyl-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-2-methylhept-2-enoic acid

Traditional Name

(2Z)-6-[7-(hydroxymethyl)-7,12,16-trimethyl-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-2-methylhept-2-enoic acid

CAS Registry Number

155511-27-6

SMILES

CC(CC\C=C(\C)C(O)=O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(=O)C4(C)CO

InChI Identifier

InChI=1S/C30H46O4/c1-19(7-6-8-20(2)25(33)34)21-11-13-28(5)23-10-9-22-26(3,18-31)24(32)12-14-29(22)17-30(23,29)16-15-27(21,28)4/h8,19,21-23,31H,6-7,9-18H2,1-5H3,(H,33,34)/b20-8-

InChI Key

JRQCOSMCTGXCGO-ZBKNUEDVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0040415)
Cell membrane (HMDB: HMDB0040415)

Biofluid or Excreta

Urine (HMDB: HMDB0040415)

Tissue substructure

Hepatic tissue (HMDB: HMDB0040415)

Cellular substructure

Extracellular (HMDB: HMDB0040415)
Membrane (HMDB: HMDB0040415)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040415)

Source

Endogenous

Endogenous (HMDB: HMDB0040415)

Plant

Plant (HMDB: HMDB0040415)

Animal

Animal (HMDB: HMDB0040415)

Exogenous

Food

Food (HMDB: HMDB0040415)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0040415)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0040415)

Cellular process

Cell signaling (HMDB: HMDB0040415)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0040415)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040415)

Nutrient

Nutrient (HMDB: HMDB0040415)

Molecular messenger

Signaling molecule (HMDB: HMDB0040415)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040415)

Emulsifier (HMDB: HMDB0040415)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	182 - 183 °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	0.00057 g/L	ALOGPS
logP	5.16	ALOGPS
logP	6.02	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	4.77	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	134.7 m³·mol⁻¹	ChemAxon
Polarizability	55.59 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	208.825	31661259
DarkChem	[M-H]-	202.582	31661259
DeepCCS	[M-2H]-	248.591	30932474
DeepCCS	[M+Na]+	223.954	30932474
AllCCS	[M+H]+	215.9	32859911
AllCCS	[M+H-H2O]+	214.3	32859911
AllCCS	[M+NH4]+	217.3	32859911
AllCCS	[M+Na]+	217.7	32859911
AllCCS	[M-H]-	214.2	32859911
AllCCS	[M+Na-2H]-	216.5	32859911
AllCCS	[M+HCOO]-	219.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
28-Hydroxymangiferonic acid	CC(CC\C=C(\C)C(O)=O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(=O)C4(C)CO	3507.1	Standard polar	33892256
28-Hydroxymangiferonic acid	CC(CC\C=C(\C)C(O)=O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(=O)C4(C)CO	3634.6	Standard non polar	33892256
28-Hydroxymangiferonic acid	CC(CC\C=C(\C)C(O)=O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(=O)C4(C)CO	4033.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
28-Hydroxymangiferonic acid,1TMS,isomer #1	C/C(=C/CCC(C)C1CCC2(C)C3CCC4C(C)(CO)C(=O)CCC45CC35CCC12C)C(=O)O[Si](C)(C)C	3948.3	Semi standard non polar	33892256
28-Hydroxymangiferonic acid,1TMS,isomer #2	C/C(=C/CCC(C)C1CCC2(C)C3CCC4C(C)(CO[Si](C)(C)C)C(=O)CCC45CC35CCC12C)C(=O)O	4041.7	Semi standard non polar	33892256
28-Hydroxymangiferonic acid,1TMS,isomer #3	C/C(=C/CCC(C)C1CCC2(C)C3CCC4C(C)(CO)C(O[Si](C)(C)C)=CCC45CC35CCC12C)C(=O)O	4019.6	Semi standard non polar	33892256
28-Hydroxymangiferonic acid,2TMS,isomer #1	C/C(=C/CCC(C)C1CCC2(C)C3CCC4C(C)(CO[Si](C)(C)C)C(=O)CCC45CC35CCC12C)C(=O)O[Si](C)(C)C	3893.7	Semi standard non polar	33892256
28-Hydroxymangiferonic acid,2TMS,isomer #2	C/C(=C/CCC(C)C1CCC2(C)C3CCC4C(C)(CO)C(O[Si](C)(C)C)=CCC45CC35CCC12C)C(=O)O[Si](C)(C)C	3907.7	Semi standard non polar	33892256
28-Hydroxymangiferonic acid,2TMS,isomer #3	C/C(=C/CCC(C)C1CCC2(C)C3CCC4C(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)=CCC45CC35CCC12C)C(=O)O	3991.1	Semi standard non polar	33892256
28-Hydroxymangiferonic acid,3TMS,isomer #1	C/C(=C/CCC(C)C1CCC2(C)C3CCC4C(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)=CCC45CC35CCC12C)C(=O)O[Si](C)(C)C	3860.0	Semi standard non polar	33892256
28-Hydroxymangiferonic acid,3TMS,isomer #1	C/C(=C/CCC(C)C1CCC2(C)C3CCC4C(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)=CCC45CC35CCC12C)C(=O)O[Si](C)(C)C	3662.8	Standard non polar	33892256
28-Hydroxymangiferonic acid,1TBDMS,isomer #1	C/C(=C/CCC(C)C1CCC2(C)C3CCC4C(C)(CO)C(=O)CCC45CC35CCC12C)C(=O)O[Si](C)(C)C(C)(C)C	4184.4	Semi standard non polar	33892256
28-Hydroxymangiferonic acid,1TBDMS,isomer #2	C/C(=C/CCC(C)C1CCC2(C)C3CCC4C(C)(CO[Si](C)(C)C(C)(C)C)C(=O)CCC45CC35CCC12C)C(=O)O	4279.5	Semi standard non polar	33892256
28-Hydroxymangiferonic acid,1TBDMS,isomer #3	C/C(=C/CCC(C)C1CCC2(C)C3CCC4C(C)(CO)C(O[Si](C)(C)C(C)(C)C)=CCC45CC35CCC12C)C(=O)O	4229.6	Semi standard non polar	33892256
28-Hydroxymangiferonic acid,2TBDMS,isomer #1	C/C(=C/CCC(C)C1CCC2(C)C3CCC4C(C)(CO[Si](C)(C)C(C)(C)C)C(=O)CCC45CC35CCC12C)C(=O)O[Si](C)(C)C(C)(C)C	4336.8	Semi standard non polar	33892256
28-Hydroxymangiferonic acid,2TBDMS,isomer #2	C/C(=C/CCC(C)C1CCC2(C)C3CCC4C(C)(CO)C(O[Si](C)(C)C(C)(C)C)=CCC45CC35CCC12C)C(=O)O[Si](C)(C)C(C)(C)C	4344.7	Semi standard non polar	33892256
28-Hydroxymangiferonic acid,2TBDMS,isomer #3	C/C(=C/CCC(C)C1CCC2(C)C3CCC4C(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CCC45CC35CCC12C)C(=O)O	4428.9	Semi standard non polar	33892256
28-Hydroxymangiferonic acid,3TBDMS,isomer #1	C/C(=C/CCC(C)C1CCC2(C)C3CCC4C(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CCC45CC35CCC12C)C(=O)O[Si](C)(C)C(C)(C)C	4517.9	Semi standard non polar	33892256
28-Hydroxymangiferonic acid,3TBDMS,isomer #1	C/C(=C/CCC(C)C1CCC2(C)C3CCC4C(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CCC45CC35CCC12C)C(=O)O[Si](C)(C)C(C)(C)C	4142.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Hydroxymangiferonic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-1045900000-0b06110d953b3de0768b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Hydroxymangiferonic acid GC-MS (2 TMS) - 70eV, Positive	splash10-0f92-2313593000-53e66a5f0d861983a4ce	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Hydroxymangiferonic acid 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 - 28-Hydroxymangiferonic acid 10V, Positive-QTOF	splash10-0uk9-0001900000-30d6d98d721b7ce39cae	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Hydroxymangiferonic acid 20V, Positive-QTOF	splash10-0pdr-1006900000-309c50363bda66dcceb5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Hydroxymangiferonic acid 40V, Positive-QTOF	splash10-0a4r-3029400000-f64ed23d3e197e37e2ff	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Hydroxymangiferonic acid 10V, Negative-QTOF	splash10-014i-0000900000-1d6ff07cacd8d98bb3af	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Hydroxymangiferonic acid 20V, Negative-QTOF	splash10-0gds-0001900000-7b681986c6c948bb5cef	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Hydroxymangiferonic acid 40V, Negative-QTOF	splash10-006y-6007900000-e84be3bef65266553239	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Hydroxymangiferonic acid 10V, Positive-QTOF	splash10-0002-9205300000-0fc1376a802034ef1506	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Hydroxymangiferonic acid 20V, Positive-QTOF	splash10-00kb-9005100000-c4794a49ed8bdb3e989c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Hydroxymangiferonic acid 40V, Positive-QTOF	splash10-052b-9332100000-13b4a7cd35439d519559	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Hydroxymangiferonic acid 10V, Negative-QTOF	splash10-016r-0000900000-455a09ae3cf065b29e1f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Hydroxymangiferonic acid 20V, Negative-QTOF	splash10-002b-0008900000-735b1bb0c909b32fb686	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Hydroxymangiferonic acid 40V, Negative-QTOF	splash10-052g-2007900000-45262f20f93ea45b7e49	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

FDB020147

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

131752819

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

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 28-Hydroxymangiferonic acid (HMDB0040415)

MOL for HMDB0040415 (28-Hydroxymangiferonic acid)

3D MOL for HMDB0040415 (28-Hydroxymangiferonic acid)

3D SDF for HMDB0040415 (28-Hydroxymangiferonic acid)

3D-SDF for HMDB0040415 (28-Hydroxymangiferonic acid)

PDB for HMDB0040415 (28-Hydroxymangiferonic acid)

3D PDB for HMDB0040415 (28-Hydroxymangiferonic acid)

SMILES for HMDB0040415 (28-Hydroxymangiferonic acid)

INCHI for HMDB0040415 (28-Hydroxymangiferonic acid)

Structure for HMDB0040415 (28-Hydroxymangiferonic acid)

3D Structure for HMDB0040415 (28-Hydroxymangiferonic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra