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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:03:49 UTC

Update Date

2022-03-07 02:54:22 UTC

HMDB ID

HMDB0035119

Secondary Accession Numbers

HMDB35119

Metabolite Identification

Common Name

Isomangiferolic acid

Description

Isomangiferolic acid, also known as isomangiferolate, belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. Isomangiferolic 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 02241216342D          

 33 37  0  0  0  0            999 V2000
    1.0908   -2.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7978   -1.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6289   -1.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0797   -1.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401   -0.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837   -0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7579    0.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4601    0.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426    0.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6816    0.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9825    1.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4379    1.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6752    2.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4794    2.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1304   -0.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5382   -0.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6273   -1.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0826   -1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381   -2.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6321   -3.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3853   -2.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962   -1.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2722   -1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495   -1.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7820   -1.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7007   -2.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4794   -3.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5256   -3.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0750   -3.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5923   -3.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3279    2.9738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306    3.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4315    3.9309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  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
 21 22  1  0  0  0  0
 21 29  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
M  END

HMDB0035119
     RDKit          3D
Isomangiferolic acid
 81 85  0  0  0  0  0  0  0  0999 V2000
    7.2220    0.8380    1.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4013    1.2960    0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6264    0.3853   -0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5660   -1.0137    0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1710   -1.4342    0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1974   -1.2996   -0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7494   -2.2355   -1.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8259   -1.7142   -0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0697   -1.4522   -1.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062   -0.2388   -1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2897    0.0357    0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0969    1.2693    0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0751    0.3064    1.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096    1.7196    0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9641    1.9392    0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4447    0.9693   -0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8347    1.2693   -0.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9136    1.0785   -2.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1805    2.7138   -0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8869    0.3885   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0781    0.6314   -1.0758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5934   -1.0696   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1196   -1.3528   -0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320   -0.4057    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3423   -0.6252    1.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0566   -0.7348    0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4519   -2.0875    0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497   -2.3013    1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9088   -1.2141    0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446   -0.8994    2.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4437    2.6850    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7601    3.0770   -0.9231 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2910    3.5547    0.7049 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9810    0.0863    1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6109    0.4919    2.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8051    1.7195    2.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0230    0.7006   -0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9523   -1.7277   -0.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2779   -1.1668    1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236   -0.6802    1.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2621   -2.4554    1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647   -0.2922   -0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9452   -2.8163   -1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2840   -1.6945   -2.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8528   -2.8507    0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7811   -1.1870   -2.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5279   -2.3240   -1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8252   -0.3655   -1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992    0.6451   -1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1550    1.1597    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7030    1.9208    1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0374    1.9055   -0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8507    0.2233    2.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2526    2.3923    1.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9602    2.1422   -0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5925    1.9720    1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0549    2.9672    0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7758    1.0121   -1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2991    1.9908   -2.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5736    0.2452   -2.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8738    0.9396   -2.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4998    3.3647   -1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2043    2.9284   -1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1398    2.9547    0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1242    0.6444    0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5462    1.4225   -0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8783   -1.5963    0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1917   -1.5653   -1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8714   -1.2551   -1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9571   -2.4085   -0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7269   -1.6267    1.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3968    0.1465    2.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666   -2.8132    1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5322   -2.4358   -0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3234   -2.4892    2.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2380   -3.3029    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5541   -0.9361    3.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8363    0.1010    2.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0849   -1.7304    2.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1345    4.5544    0.7524 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
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  2 31  1  0
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 31 33  1  0
 29  8  1  0
 29 11  1  0
 26 13  1  0
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 18 60  1  0
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 19 65  1  0
 20 66  1  0
 21 67  1  0
 22 68  1  0
 22 69  1  0
 23 70  1  0
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 25 72  1  0
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 27 74  1  0
 27 75  1  0
 28 76  1  0
 28 77  1  0
 30 78  1  0
 30 79  1  0
 30 80  1  0
 33 81  1  0
M  END


  Mrv0541 02241216342D          

 33 37  0  0  0  0            999 V2000
    1.0908   -2.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7978   -1.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0797   -1.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401   -0.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1306    3.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  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
 21 22  1  0  0  0  0
 21 29  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035119

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O3/c1-19(8-7-9-20(2)25(32)33)21-12-14-28(6)23-11-10-22-26(3,4)24(31)13-15-29(22)18-30(23,29)17-16-27(21,28)5/h9,19,21-24,31H,7-8,10-18H2,1-6H3,(H,32,33)/b20-9+

> <INCHI_KEY>
CYHOTEDWAOHQLA-AWQFTUOYSA-N

> <FORMULA>
C30H48O3

> <MOLECULAR_WEIGHT>
456.7003

> <EXACT_MASS>
456.360345402

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
55.94926354376361

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-6-{6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-2-methylhept-2-enoic acid

> <ALOGPS_LOGP>
5.89

> <JCHEM_LOGP>
6.739354978333335

> <ALOGPS_LOGS>
-6.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.489408976606935

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.772299891466471

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351335860213535

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
133.75039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-6-{6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-2-methylhept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035119
     RDKit          3D
Isomangiferolic acid
 81 85  0  0  0  0  0  0  0  0999 V2000
    7.2220    0.8380    1.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4013    1.2960    0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6264    0.3853   -0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5660   -1.0137    0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1710   -1.4342    0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1974   -1.2996   -0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7494   -2.2355   -1.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8259   -1.7142   -0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0697   -1.4522   -1.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062   -0.2388   -1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2897    0.0357    0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0969    1.2693    0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0751    0.3064    1.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096    1.7196    0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9641    1.9392    0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4447    0.9693   -0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8347    1.2693   -0.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9136    1.0785   -2.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1805    2.7138   -0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8869    0.3885   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0781    0.6314   -1.0758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5934   -1.0696   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1196   -1.3528   -0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320   -0.4057    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3423   -0.6252    1.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0566   -0.7348    0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4519   -2.0875    0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497   -2.3013    1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9088   -1.2141    0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446   -0.8994    2.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4437    2.6850    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7601    3.0770   -0.9231 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2910    3.5547    0.7049 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9810    0.0863    1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6109    0.4919    2.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8051    1.7195    2.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0230    0.7006   -0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9523   -1.7277   -0.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2779   -1.1668    1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236   -0.6802    1.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2621   -2.4554    1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647   -0.2922   -0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9452   -2.8163   -1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4455   -2.9892   -0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2840   -1.6945   -2.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8528   -2.8507    0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7811   -1.1870   -2.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5279   -2.3240   -1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8252   -0.3655   -1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992    0.6451   -1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1550    1.1597    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7030    1.9208    1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0374    1.9055   -0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8507    0.2233    2.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2526    2.3923    1.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9602    2.1422   -0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5925    1.9720    1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0549    2.9672    0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7758    1.0121   -1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2991    1.9908   -2.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5736    0.2452   -2.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8738    0.9396   -2.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4998    3.3647   -1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2043    2.9284   -1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1398    2.9547    0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1242    0.6444    0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5462    1.4225   -0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8783   -1.5963    0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1917   -1.5653   -1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8714   -1.2551   -1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9571   -2.4085   -0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7269   -1.6267    1.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3968    0.1465    2.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666   -2.8132    1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5322   -2.4358   -0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3234   -2.4892    2.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2380   -3.3029    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5541   -0.9361    3.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8363    0.1010    2.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0849   -1.7304    2.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1345    4.5544    0.7524 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
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 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
  2 31  1  0
 31 32  2  0
 31 33  1  0
 29  8  1  0
 29 11  1  0
 26 13  1  0
 24 16  1  0
 26 24  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 18 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 21 67  1  0
 22 68  1  0
 22 69  1  0
 23 70  1  0
 23 71  1  0
 25 72  1  0
 25 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  0
 28 77  1  0
 30 78  1  0
 30 79  1  0
 30 80  1  0
 33 81  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.036  -4.526   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.489  -2.995   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.041  -3.473   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.882  -2.186   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.062  -1.018   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.650  -1.485   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.415   0.094   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.726   1.711   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.626   0.424   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.006   0.691   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.567   2.133   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.551   3.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.994   4.695   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.495   5.043   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.243  -0.727   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.005  -1.425   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.171  -2.935   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.154  -3.577   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.071  -5.203   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.180  -5.908   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.586  -5.147   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.420  -3.640   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.375  -2.210   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.826  -2.879   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.193  -3.664   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.041  -5.123   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.495  -5.792   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.714  -7.338   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.873  -6.048   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.972  -7.335   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.479   5.551   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.977   5.899   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.539   7.338   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6   18                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    2    5    7   15                                             
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    5    8   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   32                                                  
CONECT   14   13                                                            
CONECT   15    6   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22   23                                             
CONECT   18    2   17   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   29                                                  
CONECT   22   17   21   23   24                                             
CONECT   23   17   22                                                       
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26                                                            
CONECT   28   29                                                            
CONECT   29   21   26   28   30                                             
CONECT   30   29                                                            
CONECT   31   32                                                            
CONECT   32   13   31   33                                                  
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

COMPND    HMDB0035119
HETATM    1  C1  UNL     1       7.222   0.838   1.660  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.401   1.296   0.515  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.626   0.385  -0.053  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.566  -1.014   0.409  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.171  -1.434   0.868  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.197  -1.300  -0.257  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.749  -2.235  -1.359  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.826  -1.714  -0.039  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.070  -1.452  -1.357  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.206  -0.239  -1.083  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.290   0.036   0.381  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.097   1.269   0.602  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.075   0.306   1.023  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.510   1.720   0.814  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.964   1.939   0.564  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.445   0.969  -0.461  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.835   1.269  -0.961  1.00  0.00           C  
HETATM   18  C18 UNL     1      -4.914   1.079  -2.479  1.00  0.00           C  
HETATM   19  C19 UNL     1      -5.181   2.714  -0.668  1.00  0.00           C  
HETATM   20  C20 UNL     1      -5.887   0.389  -0.353  1.00  0.00           C  
HETATM   21  O1  UNL     1      -7.078   0.631  -1.076  1.00  0.00           O  
HETATM   22  C21 UNL     1      -5.593  -1.070  -0.478  1.00  0.00           C  
HETATM   23  C22 UNL     1      -4.120  -1.353  -0.711  1.00  0.00           C  
HETATM   24  C23 UNL     1      -3.332  -0.406   0.135  1.00  0.00           C  
HETATM   25  C24 UNL     1      -3.342  -0.625   1.591  1.00  0.00           C  
HETATM   26  C25 UNL     1      -2.057  -0.735   0.714  1.00  0.00           C  
HETATM   27  C26 UNL     1      -1.452  -2.087   0.553  1.00  0.00           C  
HETATM   28  C27 UNL     1      -0.150  -2.301   1.194  1.00  0.00           C  
HETATM   29  C28 UNL     1       0.909  -1.214   0.965  1.00  0.00           C  
HETATM   30  C29 UNL     1       1.445  -0.899   2.336  1.00  0.00           C  
HETATM   31  C30 UNL     1       6.444   2.685   0.035  1.00  0.00           C  
HETATM   32  O2  UNL     1       5.760   3.077  -0.923  1.00  0.00           O  
HETATM   33  O3  UNL     1       7.291   3.555   0.705  1.00  0.00           O  
HETATM   34  H1  UNL     1       7.981   0.086   1.355  1.00  0.00           H  
HETATM   35  H2  UNL     1       6.611   0.492   2.519  1.00  0.00           H  
HETATM   36  H3  UNL     1       7.805   1.720   2.036  1.00  0.00           H  
HETATM   37  H4  UNL     1       5.023   0.701  -0.889  1.00  0.00           H  
HETATM   38  H5  UNL     1       5.952  -1.728  -0.378  1.00  0.00           H  
HETATM   39  H6  UNL     1       6.278  -1.167   1.265  1.00  0.00           H  
HETATM   40  H7  UNL     1       3.924  -0.680   1.642  1.00  0.00           H  
HETATM   41  H8  UNL     1       4.262  -2.455   1.233  1.00  0.00           H  
HETATM   42  H9  UNL     1       3.265  -0.292  -0.711  1.00  0.00           H  
HETATM   43  H10 UNL     1       2.945  -2.816  -1.851  1.00  0.00           H  
HETATM   44  H11 UNL     1       4.446  -2.989  -0.945  1.00  0.00           H  
HETATM   45  H12 UNL     1       4.284  -1.694  -2.137  1.00  0.00           H  
HETATM   46  H13 UNL     1       1.853  -2.851   0.013  1.00  0.00           H  
HETATM   47  H14 UNL     1       1.781  -1.187  -2.186  1.00  0.00           H  
HETATM   48  H15 UNL     1       0.528  -2.324  -1.717  1.00  0.00           H  
HETATM   49  H16 UNL     1      -0.825  -0.365  -1.473  1.00  0.00           H  
HETATM   50  H17 UNL     1       0.599   0.645  -1.672  1.00  0.00           H  
HETATM   51  H18 UNL     1       2.155   1.160   0.801  1.00  0.00           H  
HETATM   52  H19 UNL     1       0.703   1.921   1.435  1.00  0.00           H  
HETATM   53  H20 UNL     1       1.037   1.906  -0.332  1.00  0.00           H  
HETATM   54  H21 UNL     1      -0.851   0.223   2.134  1.00  0.00           H  
HETATM   55  H22 UNL     1      -1.253   2.392   1.687  1.00  0.00           H  
HETATM   56  H23 UNL     1      -0.960   2.142  -0.052  1.00  0.00           H  
HETATM   57  H24 UNL     1      -3.592   1.972   1.462  1.00  0.00           H  
HETATM   58  H25 UNL     1      -3.055   2.967   0.102  1.00  0.00           H  
HETATM   59  H26 UNL     1      -2.776   1.012  -1.344  1.00  0.00           H  
HETATM   60  H27 UNL     1      -5.299   1.991  -2.974  1.00  0.00           H  
HETATM   61  H28 UNL     1      -5.574   0.245  -2.754  1.00  0.00           H  
HETATM   62  H29 UNL     1      -3.874   0.940  -2.881  1.00  0.00           H  
HETATM   63  H30 UNL     1      -4.500   3.365  -1.282  1.00  0.00           H  
HETATM   64  H31 UNL     1      -6.204   2.928  -1.074  1.00  0.00           H  
HETATM   65  H32 UNL     1      -5.140   2.955   0.394  1.00  0.00           H  
HETATM   66  H33 UNL     1      -6.124   0.644   0.700  1.00  0.00           H  
HETATM   67  H34 UNL     1      -7.546   1.422  -0.767  1.00  0.00           H  
HETATM   68  H35 UNL     1      -5.878  -1.596   0.457  1.00  0.00           H  
HETATM   69  H36 UNL     1      -6.192  -1.565  -1.287  1.00  0.00           H  
HETATM   70  H37 UNL     1      -3.871  -1.255  -1.787  1.00  0.00           H  
HETATM   71  H38 UNL     1      -3.957  -2.408  -0.410  1.00  0.00           H  
HETATM   72  H39 UNL     1      -3.727  -1.627   1.943  1.00  0.00           H  
HETATM   73  H40 UNL     1      -3.397   0.146   2.346  1.00  0.00           H  
HETATM   74  H41 UNL     1      -2.167  -2.813   1.057  1.00  0.00           H  
HETATM   75  H42 UNL     1      -1.532  -2.436  -0.520  1.00  0.00           H  
HETATM   76  H43 UNL     1      -0.323  -2.489   2.289  1.00  0.00           H  
HETATM   77  H44 UNL     1       0.238  -3.303   0.833  1.00  0.00           H  
HETATM   78  H45 UNL     1       0.554  -0.936   3.046  1.00  0.00           H  
HETATM   79  H46 UNL     1       1.836   0.101   2.488  1.00  0.00           H  
HETATM   80  H47 UNL     1       2.085  -1.730   2.734  1.00  0.00           H  
HETATM   81  H48 UNL     1       7.134   4.554   0.752  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    3   31
CONECT    3    4   37
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7    8   42
CONECT    7   43   44   45
CONECT    8    9   29   46
CONECT    9   10   47   48
CONECT   10   11   49   50
CONECT   11   12   13   29
CONECT   12   51   52   53
CONECT   13   14   26   54
CONECT   14   15   55   56
CONECT   15   16   57   58
CONECT   16   17   24   59
CONECT   17   18   19   20
CONECT   18   60   61   62
CONECT   19   63   64   65
CONECT   20   21   22   66
CONECT   21   67
CONECT   22   23   68   69
CONECT   23   24   70   71
CONECT   24   25   26
CONECT   25   26   72   73
CONECT   26   27
CONECT   27   28   74   75
CONECT   28   29   76   77
CONECT   29   30
CONECT   30   78   79   80
CONECT   31   32   32   33
CONECT   33   81
END

HMDB0035119
     RDKit          3D
Isomangiferolic acid
 81 85  0  0  0  0  0  0  0  0999 V2000
    7.2220    0.8380    1.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4013    1.2960    0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6264    0.3853   -0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5660   -1.0137    0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1710   -1.4342    0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1974   -1.2996   -0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7494   -2.2355   -1.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8259   -1.7142   -0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0697   -1.4522   -1.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062   -0.2388   -1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2897    0.0357    0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0969    1.2693    0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0751    0.3064    1.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096    1.7196    0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9641    1.9392    0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4447    0.9693   -0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8347    1.2693   -0.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9136    1.0785   -2.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1805    2.7138   -0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8869    0.3885   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0781    0.6314   -1.0758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5934   -1.0696   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1196   -1.3528   -0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320   -0.4057    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3423   -0.6252    1.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0566   -0.7348    0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4519   -2.0875    0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497   -2.3013    1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9088   -1.2141    0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446   -0.8994    2.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4437    2.6850    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7601    3.0770   -0.9231 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2910    3.5547    0.7049 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9810    0.0863    1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6109    0.4919    2.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8051    1.7195    2.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0230    0.7006   -0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9523   -1.7277   -0.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2779   -1.1668    1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236   -0.6802    1.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2621   -2.4554    1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647   -0.2922   -0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9452   -2.8163   -1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4455   -2.9892   -0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2840   -1.6945   -2.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8528   -2.8507    0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7811   -1.1870   -2.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5279   -2.3240   -1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8252   -0.3655   -1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992    0.6451   -1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1550    1.1597    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7030    1.9208    1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0374    1.9055   -0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8507    0.2233    2.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2526    2.3923    1.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9602    2.1422   -0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5925    1.9720    1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0549    2.9672    0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7758    1.0121   -1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2991    1.9908   -2.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5736    0.2452   -2.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8738    0.9396   -2.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4998    3.3647   -1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2043    2.9284   -1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1398    2.9547    0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1242    0.6444    0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5462    1.4225   -0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8783   -1.5963    0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1917   -1.5653   -1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8714   -1.2551   -1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9571   -2.4085   -0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7269   -1.6267    1.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3968    0.1465    2.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666   -2.8132    1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5322   -2.4358   -0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3234   -2.4892    2.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2380   -3.3029    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5541   -0.9361    3.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8363    0.1010    2.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0849   -1.7304    2.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1345    4.5544    0.7524 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
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 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
  2 31  1  0
 31 32  2  0
 31 33  1  0
 29  8  1  0
 29 11  1  0
 26 13  1  0
 24 16  1  0
 26 24  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 18 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 21 67  1  0
 22 68  1  0
 22 69  1  0
 23 70  1  0
 23 71  1  0
 25 72  1  0
 25 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  0
 28 77  1  0
 30 78  1  0
 30 79  1  0
 30 80  1  0
 33 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Isomangiferolate	Generator
(2E)-6-{6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-2-methylhept-2-enoate	Generator

Chemical Formula

C₃₀H₄₈O₃

Average Molecular Weight

456.7003

Monoisotopic Molecular Weight

456.360345402

IUPAC Name

(2E)-6-{6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-2-methylhept-2-enoic acid

Traditional Name

(2E)-6-{6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-2-methylhept-2-enoic acid

CAS Registry Number

13878-92-7

SMILES

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

InChI Identifier

InChI=1S/C30H48O3/c1-19(8-7-9-20(2)25(32)33)21-12-14-28(6)23-11-10-22-26(3,4)24(31)13-15-29(22)18-30(23,29)17-16-27(21,28)5/h9,19,21-24,31H,7-8,10-18H2,1-6H3,(H,32,33)/b20-9+

InChI Key

CYHOTEDWAOHQLA-AWQFTUOYSA-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

Substituents

Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Triterpenoid
Hydroxy bile acid, alcohol, or derivatives
Monohydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid acid
3-hydroxysteroid
Hydroxysteroid
Medium-chain fatty acid
Hydroxy fatty acid
Fatty acyl
Fatty acid
Unsaturated fatty acid
Cyclic alcohol
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0035119)
Membrane (HMDB: HMDB0035119)

Mango (FooDB: FOOD00106)

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	168 - 170 °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	0.00011 g/L	ALOGPS
logP	5.89	ALOGPS
logP	6.74	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	4.77	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	133.75 m³·mol⁻¹	ChemAxon
Polarizability	55.95 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	205.815	31661259
DarkChem	[M-H]-	202.655	31661259
DeepCCS	[M-2H]-	249.832	30932474
DeepCCS	[M+Na]+	225.06	30932474
AllCCS	[M+H]+	217.4	32859911
AllCCS	[M+H-H2O]+	215.7	32859911
AllCCS	[M+NH4]+	218.9	32859911
AllCCS	[M+Na]+	219.3	32859911
AllCCS	[M-H]-	213.2	32859911
AllCCS	[M+Na-2H]-	215.5	32859911
AllCCS	[M+HCOO]-	218.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isomangiferolic acid	CC(CC\C=C(/C)C(O)=O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C	3701.1	Standard polar	33892256
Isomangiferolic acid	CC(CC\C=C(/C)C(O)=O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C	3509.0	Standard non polar	33892256
Isomangiferolic acid	CC(CC\C=C(/C)C(O)=O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C	3806.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isomangiferolic acid,1TMS,isomer #1	C/C(=C\CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12C)C(=O)O[Si](C)(C)C	3776.8	Semi standard non polar	33892256
Isomangiferolic acid,1TMS,isomer #2	C/C(=C\CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C)CCC45CC35CCC12C)C(=O)O	3891.2	Semi standard non polar	33892256
Isomangiferolic acid,2TMS,isomer #1	C/C(=C\CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C)CCC45CC35CCC12C)C(=O)O[Si](C)(C)C	3743.6	Semi standard non polar	33892256
Isomangiferolic acid,1TBDMS,isomer #1	C/C(=C\CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12C)C(=O)O[Si](C)(C)C(C)(C)C	4005.4	Semi standard non polar	33892256
Isomangiferolic acid,1TBDMS,isomer #2	C/C(=C\CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)CCC45CC35CCC12C)C(=O)O	4109.4	Semi standard non polar	33892256
Isomangiferolic acid,2TBDMS,isomer #1	C/C(=C\CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)CCC45CC35CCC12C)C(=O)O[Si](C)(C)C(C)(C)C	4191.0	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 - Isomangiferolic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-0023900000-1c69aa185cfcaef721a1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomangiferolic acid GC-MS (2 TMS) - 70eV, Positive	splash10-000i-1002290000-a968afa00787f3103521	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomangiferolic 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 - Isomangiferolic acid 10V, Positive-QTOF	splash10-052r-0002900000-5cd284f004b5a3fb054c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomangiferolic acid 20V, Positive-QTOF	splash10-01pc-1009500000-8d88825f370e1704a2b1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomangiferolic acid 40V, Positive-QTOF	splash10-0f6x-1019100000-26f6d5a004bf1ff1a179	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomangiferolic acid 10V, Negative-QTOF	splash10-0a4i-0000900000-a091b61fa4374c4f2123	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomangiferolic acid 20V, Negative-QTOF	splash10-0btc-0003900000-cd041ba55f7779856b61	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomangiferolic acid 40V, Negative-QTOF	splash10-0005-6009600000-5e117adad7cb5410cfaa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomangiferolic acid 10V, Positive-QTOF	splash10-052b-9405600000-6918653efe1abd274c26	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomangiferolic acid 20V, Positive-QTOF	splash10-014j-9015100000-bc6edaab49e38a5812dd	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomangiferolic acid 40V, Positive-QTOF	splash10-0a4j-9223100000-4420272dd96d0b1bb479	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomangiferolic acid 10V, Negative-QTOF	splash10-0a4i-0000900000-f6fea2b2f6b0771b42af	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomangiferolic acid 20V, Negative-QTOF	splash10-0a4i-0004900000-2e44d9095c87ed6e94b0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomangiferolic acid 40V, Negative-QTOF	splash10-06r2-2006900000-41669c49754638ab2e54	2021-09-25	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

FDB013752

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

14034465

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 Isomangiferolic acid (HMDB0035119)

MOL for HMDB0035119 (Isomangiferolic acid)

3D MOL for HMDB0035119 (Isomangiferolic acid)

3D SDF for HMDB0035119 (Isomangiferolic acid)

3D-SDF for HMDB0035119 (Isomangiferolic acid)

PDB for HMDB0035119 (Isomangiferolic acid)

3D PDB for HMDB0035119 (Isomangiferolic acid)

SMILES for HMDB0035119 (Isomangiferolic acid)

INCHI for HMDB0035119 (Isomangiferolic acid)

Structure for HMDB0035119 (Isomangiferolic acid)

3D Structure for HMDB0035119 (Isomangiferolic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra