Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:07:30 UTC

Update Date

2022-03-07 02:54:45 UTC

HMDB ID

HMDB0036056

Secondary Accession Numbers

HMDB36056

Metabolite Identification

Common Name

Mangiferadiol

Description

(2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units (2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic 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 05061308522D          

 32 36  0  0  0  0            999 V2000
    6.5248    1.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685    3.6196    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
   -0.9938    0.4599    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
    6.7202    3.2810    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
    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
    7.8484    2.4040    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
    7.0311    2.5168    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
    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
   -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
    8.1593    1.6398    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
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 11 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 17 16  1  0  0  0  0
 20  1  1  0  0  0  0
 20  8  2  0  0  0  0
 20 18  1  0  0  0  0
 21  2  1  0  0  0  0
 21  9  1  0  0  0  0
 22 12  1  0  0  0  0
 22 21  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 25 13  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 23  1  0  0  0  0
 26 25  1  0  0  0  0
 27  5  1  0  0  0  0
 27 16  1  0  0  0  0
 27 22  1  0  0  0  0
 28  6  1  0  0  0  0
 28 14  1  0  0  0  0
 28 24  1  0  0  0  0
 28 27  1  0  0  0  0
 29 15  1  0  0  0  0
 29 19  1  0  0  0  0
 29 23  1  0  0  0  0
 30 17  1  0  0  0  0
 30 19  1  0  0  0  0
 30 24  1  0  0  0  0
 30 29  1  0  0  0  0
 31 18  1  0  0  0  0
 32 25  1  0  0  0  0
M  END

HMDB0036056
     RDKit          3D
Mangiferadiol
 82 86  0  0  0  0  0  0  0  0999 V2000
    6.8090    0.5697    0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8970   -0.0158   -0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1063   -1.0464   -0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0696   -1.6940    0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7586   -1.7811    1.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0592   -0.5130    1.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8160    0.4858    2.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3585    0.0990    0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7611    1.4680    1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0896    1.8628   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3992    0.5718   -0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6086    0.3038   -2.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    0.7334   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6867    1.8689   -0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1399    1.6857   -1.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7652    0.8285   -0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2544    0.8521   -0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7787    1.0195    1.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7677    2.0378   -0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8871   -0.3836   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2609   -0.3290   -0.3893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3484   -1.6599   -0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0147   -1.4880    0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1969   -0.5452   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040   -1.0342   -1.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7262   -0.5701   -0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0931   -1.5396    0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.9967    1.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0774   -0.5451    0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3217   -1.7351   -0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8889    0.6105   -2.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1584    0.5387   -2.7421 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9693    1.6466   -0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7979    0.0612    0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3205    0.5603    1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5039   -1.3955   -1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8980   -1.3747    1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3519   -2.7857    0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1553   -2.5418    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0298   -2.3174    2.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2472   -0.8738    2.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    1.3171    1.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1103    0.9768    3.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5979    0.0087    3.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9787    0.3084   -0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5687    2.1994    1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0433    1.3578    1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860    2.0748   -0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4258    2.7143   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833   -0.2427   -2.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1815   -0.2540   -2.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7529    1.2308   -2.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0021    1.0026    0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5895    2.8032   -0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799    2.1137   -1.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3629    1.3260   -2.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6685    2.6822   -1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4146    1.2549    0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4798    1.8537    1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9103    1.2511    1.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2665    0.0775    1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4511    2.0014   -1.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5569    3.0024   -0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8884    1.9309   -0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8489   -0.3151   -1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5199   -1.0707    0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1058   -2.3182   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0613   -2.2469    0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5388   -2.4920    0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1788   -1.1428    1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5319   -2.1575   -1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5251   -0.5211   -2.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9198   -2.5387    0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8023   -1.6898    1.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6731   -1.9039    1.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016   -0.2994    2.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1052   -2.6604   -0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5055   -1.8137   -1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3017   -1.8408   -1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1866    0.0600   -2.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5395    1.6625   -2.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3262   -0.3405   -3.1444 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  1  0
 29  8  1  0
 29 11  1  0
 26 13  1  0
 24 16  1  0
 26 24  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 12 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 18 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 19 64  1  0
 20 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 23 69  1  0
 23 70  1  0
 25 71  1  0
 25 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  0
 28 76  1  0
 30 77  1  0
 30 78  1  0
 30 79  1  0
 31 80  1  0
 31 81  1  0
 32 82  1  0
M  END


  Mrv0541 05061308522D          

 32 36  0  0  0  0            999 V2000
    6.5248    1.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685    3.6196    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
   -0.9938    0.4599    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
    6.7202    3.2810    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
    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
    7.8484    2.4040    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
    7.0311    2.5168    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
    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
   -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
    8.1593    1.6398    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
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 11 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 17 16  1  0  0  0  0
 20  1  1  0  0  0  0
 20  8  2  0  0  0  0
 20 18  1  0  0  0  0
 21  2  1  0  0  0  0
 21  9  1  0  0  0  0
 22 12  1  0  0  0  0
 22 21  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 25 13  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 23  1  0  0  0  0
 26 25  1  0  0  0  0
 27  5  1  0  0  0  0
 27 16  1  0  0  0  0
 27 22  1  0  0  0  0
 28  6  1  0  0  0  0
 28 14  1  0  0  0  0
 28 24  1  0  0  0  0
 28 27  1  0  0  0  0
 29 15  1  0  0  0  0
 29 19  1  0  0  0  0
 29 23  1  0  0  0  0
 30 17  1  0  0  0  0
 30 19  1  0  0  0  0
 30 24  1  0  0  0  0
 30 29  1  0  0  0  0
 31 18  1  0  0  0  0
 32 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036056

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O2/c1-20(18-31)8-7-9-21(2)22-12-14-28(6)24-11-10-23-26(3,4)25(32)13-15-29(23)19-30(24,29)17-16-27(22,28)5/h8,21-25,31-32H,7,9-19H2,1-6H3/b20-8+

> <INCHI_KEY>
KHRXLABAHCIXIJ-DNTJNYDQSA-N

> <FORMULA>
C30H50O2

> <MOLECULAR_WEIGHT>
442.7168

> <EXACT_MASS>
442.381080844

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
55.85863047426375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-[(5E)-7-hydroxy-6-methylhept-5-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol

> <ALOGPS_LOGP>
6.06

> <JCHEM_LOGP>
6.2668912226666675

> <ALOGPS_LOGS>
-6.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.489408976606935

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.64402356141891

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351325136321267

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
133.80789999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-[(5E)-7-hydroxy-6-methylhept-5-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036056
     RDKit          3D
Mangiferadiol
 82 86  0  0  0  0  0  0  0  0999 V2000
    6.8090    0.5697    0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8970   -0.0158   -0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1063   -1.0464   -0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0696   -1.6940    0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7586   -1.7811    1.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0592   -0.5130    1.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8160    0.4858    2.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3585    0.0990    0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7611    1.4680    1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0896    1.8628   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3992    0.5718   -0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6086    0.3038   -2.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    0.7334   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6867    1.8689   -0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1399    1.6857   -1.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7652    0.8285   -0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2544    0.8521   -0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7787    1.0195    1.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7677    2.0378   -0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8871   -0.3836   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2609   -0.3290   -0.3893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3484   -1.6599   -0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0147   -1.4880    0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1969   -0.5452   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040   -1.0342   -1.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7262   -0.5701   -0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0931   -1.5396    0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.9967    1.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0774   -0.5451    0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3217   -1.7351   -0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8889    0.6105   -2.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1584    0.5387   -2.7421 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9693    1.6466   -0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7979    0.0612    0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3205    0.5603    1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5039   -1.3955   -1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8980   -1.3747    1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3519   -2.7857    0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1553   -2.5418    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0298   -2.3174    2.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2472   -0.8738    2.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    1.3171    1.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1103    0.9768    3.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5979    0.0087    3.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9787    0.3084   -0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5687    2.1994    1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0433    1.3578    1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860    2.0748   -0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4258    2.7143   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833   -0.2427   -2.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1815   -0.2540   -2.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7529    1.2308   -2.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0021    1.0026    0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5895    2.8032   -0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799    2.1137   -1.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3629    1.3260   -2.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6685    2.6822   -1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4146    1.2549    0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4798    1.8537    1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9103    1.2511    1.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2665    0.0775    1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4511    2.0014   -1.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5569    3.0024   -0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8884    1.9309   -0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8489   -0.3151   -1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5199   -1.0707    0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1058   -2.3182   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0613   -2.2469    0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5388   -2.4920    0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1788   -1.1428    1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5319   -2.1575   -1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5251   -0.5211   -2.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9198   -2.5387    0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8023   -1.6898    1.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6731   -1.9039    1.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016   -0.2994    2.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1052   -2.6604   -0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5055   -1.8137   -1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3017   -1.8408   -1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1866    0.0600   -2.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5395    1.6625   -2.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3262   -0.3405   -3.1444 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  1  0
 29  8  1  0
 29 11  1  0
 26 13  1  0
 24 16  1  0
 26 24  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 12 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 18 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 19 64  1  0
 20 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 23 69  1  0
 23 70  1  0
 25 71  1  0
 25 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  0
 28 76  1  0
 30 77  1  0
 30 78  1  0
 30 79  1  0
 31 80  1  0
 31 81  1  0
 32 82  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      12.180   3.482   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.968   6.757   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      -1.855   0.858   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.735   5.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.172   1.221   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.019   6.335   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      10.074   5.119   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.985   0.725   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.501   0.996   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.031   2.635   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.993   4.257   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.756   1.771   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.523   4.528   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.071   5.342   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.555   5.071   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.650   4.487   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.039   4.799   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.125   4.698   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.548   5.330   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.603   4.114   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.993   1.903   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.025   2.445   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.516   2.809   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      15.231   3.061   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
CONECT    1   20                                                            
CONECT    2   21                                                            
CONECT    3   26                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7    8    9                                                       
CONECT    8    7   20                                                       
CONECT    9    7   21                                                       
CONECT   10   11   23                                                       
CONECT   11   10   24                                                       
CONECT   12   14   22                                                       
CONECT   13   15   25                                                       
CONECT   14   12   28                                                       
CONECT   15   13   29                                                       
CONECT   16   17   27                                                       
CONECT   17   16   30                                                       
CONECT   18   20   31                                                       
CONECT   19   29   30                                                       
CONECT   20    1    8   18                                                  
CONECT   21    2    9   22                                                  
CONECT   22   12   21   27                                                  
CONECT   23   10   26   29                                                  
CONECT   24   11   28   30                                                  
CONECT   25   13   26   32                                                  
CONECT   26    3    4   23   25                                             
CONECT   27    5   16   22   28                                             
CONECT   28    6   14   24   27                                             
CONECT   29   15   19   23   30                                             
CONECT   30   17   19   24   29                                             
CONECT   31   18                                                            
CONECT   32   25                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

COMPND    HMDB0036056
HETATM    1  C1  UNL     1       6.809   0.570   0.211  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.897  -0.016  -0.801  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.106  -1.046  -0.559  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.070  -1.694   0.743  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.759  -1.781   1.455  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.059  -0.513   1.758  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.816   0.486   2.581  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.358   0.099   0.614  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.761   1.468   1.057  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.090   1.863  -0.230  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.399   0.572  -0.623  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.609   0.304  -2.079  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.043   0.733  -0.212  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.687   1.869  -0.941  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.140   1.686  -1.227  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.765   0.828  -0.152  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.254   0.852  -0.149  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.779   1.020   1.282  1.00  0.00           C  
HETATM   19  C19 UNL     1      -5.768   2.038  -0.939  1.00  0.00           C  
HETATM   20  C20 UNL     1      -5.887  -0.384  -0.715  1.00  0.00           C  
HETATM   21  O1  UNL     1      -7.261  -0.329  -0.389  1.00  0.00           O  
HETATM   22  C21 UNL     1      -5.348  -1.660  -0.175  1.00  0.00           C  
HETATM   23  C22 UNL     1      -4.015  -1.488   0.549  1.00  0.00           C  
HETATM   24  C23 UNL     1      -3.197  -0.545  -0.264  1.00  0.00           C  
HETATM   25  C24 UNL     1      -2.504  -1.034  -1.464  1.00  0.00           C  
HETATM   26  C25 UNL     1      -1.726  -0.570  -0.313  1.00  0.00           C  
HETATM   27  C26 UNL     1      -1.093  -1.540   0.659  1.00  0.00           C  
HETATM   28  C27 UNL     1       0.180  -0.997   1.289  1.00  0.00           C  
HETATM   29  C28 UNL     1       1.077  -0.545   0.172  1.00  0.00           C  
HETATM   30  C29 UNL     1       1.322  -1.735  -0.705  1.00  0.00           C  
HETATM   31  C30 UNL     1       5.889   0.611  -2.165  1.00  0.00           C  
HETATM   32  O2  UNL     1       7.158   0.539  -2.742  1.00  0.00           O  
HETATM   33  H1  UNL     1       6.969   1.647  -0.044  1.00  0.00           H  
HETATM   34  H2  UNL     1       7.798   0.061   0.229  1.00  0.00           H  
HETATM   35  H3  UNL     1       6.320   0.560   1.184  1.00  0.00           H  
HETATM   36  H4  UNL     1       4.504  -1.396  -1.375  1.00  0.00           H  
HETATM   37  H5  UNL     1       5.898  -1.375   1.426  1.00  0.00           H  
HETATM   38  H6  UNL     1       5.352  -2.786   0.539  1.00  0.00           H  
HETATM   39  H7  UNL     1       3.155  -2.542   0.937  1.00  0.00           H  
HETATM   40  H8  UNL     1       4.030  -2.317   2.446  1.00  0.00           H  
HETATM   41  H9  UNL     1       2.247  -0.874   2.529  1.00  0.00           H  
HETATM   42  H10 UNL     1       4.235   1.317   1.977  1.00  0.00           H  
HETATM   43  H11 UNL     1       3.110   0.977   3.283  1.00  0.00           H  
HETATM   44  H12 UNL     1       4.598   0.009   3.221  1.00  0.00           H  
HETATM   45  H13 UNL     1       2.979   0.308  -0.253  1.00  0.00           H  
HETATM   46  H14 UNL     1       2.569   2.199   1.258  1.00  0.00           H  
HETATM   47  H15 UNL     1       1.043   1.358   1.856  1.00  0.00           H  
HETATM   48  H16 UNL     1       1.886   2.075  -0.999  1.00  0.00           H  
HETATM   49  H17 UNL     1       0.426   2.714  -0.099  1.00  0.00           H  
HETATM   50  H18 UNL     1       1.583  -0.243  -2.189  1.00  0.00           H  
HETATM   51  H19 UNL     1      -0.182  -0.254  -2.566  1.00  0.00           H  
HETATM   52  H20 UNL     1       0.753   1.231  -2.677  1.00  0.00           H  
HETATM   53  H21 UNL     1      -1.002   1.003   0.887  1.00  0.00           H  
HETATM   54  H22 UNL     1      -1.590   2.803  -0.324  1.00  0.00           H  
HETATM   55  H23 UNL     1      -1.180   2.114  -1.904  1.00  0.00           H  
HETATM   56  H24 UNL     1      -3.363   1.326  -2.252  1.00  0.00           H  
HETATM   57  H25 UNL     1      -3.668   2.682  -1.162  1.00  0.00           H  
HETATM   58  H26 UNL     1      -3.415   1.255   0.824  1.00  0.00           H  
HETATM   59  H27 UNL     1      -6.480   1.854   1.370  1.00  0.00           H  
HETATM   60  H28 UNL     1      -4.910   1.251   1.939  1.00  0.00           H  
HETATM   61  H29 UNL     1      -6.266   0.077   1.632  1.00  0.00           H  
HETATM   62  H30 UNL     1      -5.451   2.001  -1.996  1.00  0.00           H  
HETATM   63  H31 UNL     1      -5.557   3.002  -0.441  1.00  0.00           H  
HETATM   64  H32 UNL     1      -6.888   1.931  -0.955  1.00  0.00           H  
HETATM   65  H33 UNL     1      -5.849  -0.315  -1.829  1.00  0.00           H  
HETATM   66  H34 UNL     1      -7.520  -1.071   0.216  1.00  0.00           H  
HETATM   67  H35 UNL     1      -5.106  -2.318  -1.061  1.00  0.00           H  
HETATM   68  H36 UNL     1      -6.061  -2.247   0.430  1.00  0.00           H  
HETATM   69  H37 UNL     1      -3.539  -2.492   0.594  1.00  0.00           H  
HETATM   70  H38 UNL     1      -4.179  -1.143   1.597  1.00  0.00           H  
HETATM   71  H39 UNL     1      -2.532  -2.157  -1.591  1.00  0.00           H  
HETATM   72  H40 UNL     1      -2.525  -0.521  -2.423  1.00  0.00           H  
HETATM   73  H41 UNL     1      -0.920  -2.539   0.208  1.00  0.00           H  
HETATM   74  H42 UNL     1      -1.802  -1.690   1.497  1.00  0.00           H  
HETATM   75  H43 UNL     1       0.673  -1.904   1.748  1.00  0.00           H  
HETATM   76  H44 UNL     1      -0.002  -0.299   2.090  1.00  0.00           H  
HETATM   77  H45 UNL     1       1.105  -2.660  -0.092  1.00  0.00           H  
HETATM   78  H46 UNL     1       0.506  -1.814  -1.501  1.00  0.00           H  
HETATM   79  H47 UNL     1       2.302  -1.841  -1.136  1.00  0.00           H  
HETATM   80  H48 UNL     1       5.187   0.060  -2.798  1.00  0.00           H  
HETATM   81  H49 UNL     1       5.540   1.663  -2.097  1.00  0.00           H  
HETATM   82  H50 UNL     1       7.326  -0.341  -3.144  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    3   31
CONECT    3    4   36
CONECT    4    5   37   38
CONECT    5    6   39   40
CONECT    6    7    8   41
CONECT    7   42   43   44
CONECT    8    9   29   45
CONECT    9   10   46   47
CONECT   10   11   48   49
CONECT   11   12   13   29
CONECT   12   50   51   52
CONECT   13   14   26   53
CONECT   14   15   54   55
CONECT   15   16   56   57
CONECT   16   17   24   58
CONECT   17   18   19   20
CONECT   18   59   60   61
CONECT   19   62   63   64
CONECT   20   21   22   65
CONECT   21   66
CONECT   22   23   67   68
CONECT   23   24   69   70
CONECT   24   25   26
CONECT   25   26   71   72
CONECT   26   27
CONECT   27   28   73   74
CONECT   28   29   75   76
CONECT   29   30
CONECT   30   77   78   79
CONECT   31   32   80   81
CONECT   32   82
END

HMDB0036056
     RDKit          3D
Mangiferadiol
 82 86  0  0  0  0  0  0  0  0999 V2000
    6.8090    0.5697    0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8970   -0.0158   -0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1063   -1.0464   -0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0696   -1.6940    0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7586   -1.7811    1.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0592   -0.5130    1.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8160    0.4858    2.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3585    0.0990    0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7611    1.4680    1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0896    1.8628   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3992    0.5718   -0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6086    0.3038   -2.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    0.7334   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6867    1.8689   -0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1399    1.6857   -1.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7652    0.8285   -0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2544    0.8521   -0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7787    1.0195    1.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7677    2.0378   -0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8871   -0.3836   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2609   -0.3290   -0.3893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3484   -1.6599   -0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0147   -1.4880    0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1969   -0.5452   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040   -1.0342   -1.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7262   -0.5701   -0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0931   -1.5396    0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.9967    1.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0774   -0.5451    0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3217   -1.7351   -0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8889    0.6105   -2.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1584    0.5387   -2.7421 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9693    1.6466   -0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7979    0.0612    0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3205    0.5603    1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5039   -1.3955   -1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8980   -1.3747    1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3519   -2.7857    0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1553   -2.5418    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0298   -2.3174    2.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2472   -0.8738    2.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    1.3171    1.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1103    0.9768    3.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5979    0.0087    3.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9787    0.3084   -0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5687    2.1994    1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0433    1.3578    1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860    2.0748   -0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4258    2.7143   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833   -0.2427   -2.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1815   -0.2540   -2.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7529    1.2308   -2.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0021    1.0026    0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5895    2.8032   -0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799    2.1137   -1.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3629    1.3260   -2.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6685    2.6822   -1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4146    1.2549    0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4798    1.8537    1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9103    1.2511    1.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2665    0.0775    1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4511    2.0014   -1.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5569    3.0024   -0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8884    1.9309   -0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8489   -0.3151   -1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5199   -1.0707    0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1058   -2.3182   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0613   -2.2469    0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5388   -2.4920    0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1788   -1.1428    1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5319   -2.1575   -1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5251   -0.5211   -2.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9198   -2.5387    0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8023   -1.6898    1.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6731   -1.9039    1.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016   -0.2994    2.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1052   -2.6604   -0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5055   -1.8137   -1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3017   -1.8408   -1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1866    0.0600   -2.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5395    1.6625   -2.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3262   -0.3405   -3.1444 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  1  0
 29  8  1  0
 29 11  1  0
 26 13  1  0
 24 16  1  0
 26 24  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 12 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 18 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 19 64  1  0
 20 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 23 69  1  0
 23 70  1  0
 25 71  1  0
 25 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  0
 28 76  1  0
 30 77  1  0
 30 78  1  0
 30 79  1  0
 31 80  1  0
 31 81  1  0
 32 82  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2XI,20b)-2,20-dihydroxy-3-oxo-12-ursen-28-Oate	Generator
(2XI,20b)-2,20-dihydroxy-3-oxo-12-ursen-28-Oic acid	Generator
(2XI,20beta)-2,20-dihydroxy-3-oxo-12-ursen-28-Oate	Generator
(2XI,20β)-2,20-dihydroxy-3-oxo-12-ursen-28-Oate	Generator
(2XI,20β)-2,20-dihydroxy-3-oxo-12-ursen-28-Oic acid	Generator

Chemical Formula

C₃₀H₅₀O₂

Average Molecular Weight

442.7168

Monoisotopic Molecular Weight

442.381080844

IUPAC Name

15-[(5E)-7-hydroxy-6-methylhept-5-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol

Traditional Name

15-[(5E)-7-hydroxy-6-methylhept-5-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol

CAS Registry Number

64396-81-2

SMILES

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

InChI Identifier

InChI=1S/C30H50O2/c1-20(18-31)8-7-9-21(2)22-12-14-28(6)24-11-10-23-26(3,4)25(32)13-15-29(23)19-30(24,29)17-16-27(22,28)5/h8,21-25,31-32H,7,9-19H2,1-6H3/b20-8+

InChI Key

KHRXLABAHCIXIJ-DNTJNYDQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Cyclic alcohol
Tertiary alcohol
Ketone
Secondary alcohol
Cyclic ketone
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0036056)
Cell membrane (HMDB: HMDB0036056)

Biofluid or Excreta

Urine (HMDB: HMDB0036056)

Tissue substructure

Hepatic tissue (HMDB: HMDB0036056)

Cellular substructure

Extracellular (HMDB: HMDB0036056)
Membrane (HMDB: HMDB0036056)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036056)

Source

Endogenous

Endogenous (HMDB: HMDB0036056)

Plant

Plant (HMDB: HMDB0036056)

Animal

Animal (HMDB: HMDB0036056)

Exogenous

Food

Food (HMDB: HMDB0036056)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036056)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036056)

Cellular process

Cell signaling (HMDB: HMDB0036056)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036056)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036056)

Nutrient

Nutrient (HMDB: HMDB0036056)

Molecular messenger

Signaling molecule (HMDB: HMDB0036056)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036056)

Emulsifier (HMDB: HMDB0036056)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	154 - 155 °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	0.00013 g/L	ALOGPS
logP	6.06	ALOGPS
logP	6.27	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	16.64	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	133.81 m³·mol⁻¹	ChemAxon
Polarizability	55.86 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]+	204.635	31661259
DarkChem	[M-H]-	196.405	31661259
DeepCCS	[M-2H]-	248.531	30932474
DeepCCS	[M+Na]+	223.759	30932474
AllCCS	[M+H]+	215.6	32859911
AllCCS	[M+H-H2O]+	213.9	32859911
AllCCS	[M+NH4]+	217.2	32859911
AllCCS	[M+Na]+	217.6	32859911
AllCCS	[M-H]-	210.2	32859911
AllCCS	[M+Na-2H]-	212.5	32859911
AllCCS	[M+HCOO]-	215.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mangiferadiol	CC(CC\C=C(/C)CO)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C	2645.1	Standard polar	33892256
Mangiferadiol	CC(CC\C=C(/C)CO)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C	3539.3	Standard non polar	33892256
Mangiferadiol	CC(CC\C=C(/C)CO)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C	3730.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mangiferadiol,1TMS,isomer #1	C/C(=C\CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12C)CO[Si](C)(C)C	3712.3	Semi standard non polar	33892256
Mangiferadiol,1TMS,isomer #2	C/C(=C\CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C)CCC45CC35CCC12C)CO	3681.3	Semi standard non polar	33892256
Mangiferadiol,2TMS,isomer #1	C/C(=C\CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C)CCC45CC35CCC12C)CO[Si](C)(C)C	3715.1	Semi standard non polar	33892256
Mangiferadiol,1TBDMS,isomer #1	C/C(=C\CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12C)CO[Si](C)(C)C(C)(C)C	3932.7	Semi standard non polar	33892256
Mangiferadiol,1TBDMS,isomer #2	C/C(=C\CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)CCC45CC35CCC12C)CO	3898.9	Semi standard non polar	33892256
Mangiferadiol,2TBDMS,isomer #1	C/C(=C\CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)CCC45CC35CCC12C)CO[Si](C)(C)C(C)(C)C	4157.9	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 - Mangiferadiol GC-MS (Non-derivatized) - 70eV, Positive	splash10-01tc-1025900000-cbb367eb7fe865af0c21	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mangiferadiol GC-MS (2 TMS) - 70eV, Positive	splash10-00di-1312490000-488ceec5a53b1e38bbd9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mangiferadiol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mangiferadiol 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 - Mangiferadiol 10V, Positive-QTOF	splash10-004l-0001900000-34756709df66dbe10d63	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mangiferadiol 20V, Positive-QTOF	splash10-056r-2009800000-8d3d749d38f3174f105e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mangiferadiol 40V, Positive-QTOF	splash10-0uxu-2019100000-1badd11cc5cdbbd95189	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mangiferadiol 10V, Negative-QTOF	splash10-0006-0000900000-1986970fde8d6f9c18d9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mangiferadiol 20V, Negative-QTOF	splash10-006x-0001900000-0f3aca51430401edea1e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mangiferadiol 40V, Negative-QTOF	splash10-0a6s-5009700000-101d83084e5c83e9123a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mangiferadiol 10V, Negative-QTOF	splash10-0006-0000900000-849799f7ece1fdb1b84b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mangiferadiol 20V, Negative-QTOF	splash10-0006-0000900000-8e5828f8bdf7fc18e276	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mangiferadiol 40V, Negative-QTOF	splash10-03di-1002900000-d99437af0b0f39f107d6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mangiferadiol 10V, Positive-QTOF	splash10-0a4j-9802500000-d3f0f4d584a2787bedf1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mangiferadiol 20V, Positive-QTOF	splash10-0api-9216200000-93bced2a4db3ba77dcc1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mangiferadiol 40V, Positive-QTOF	splash10-06gl-9244200000-457565a4f55544cc7d81	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

FDB015578

KNApSAcK ID

Not Available

Chemspider ID

16161203

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752022

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 Mangiferadiol (HMDB0036056)

MOL for HMDB0036056 (Mangiferadiol)

3D MOL for HMDB0036056 (Mangiferadiol)

3D SDF for HMDB0036056 (Mangiferadiol)

3D-SDF for HMDB0036056 (Mangiferadiol)

PDB for HMDB0036056 (Mangiferadiol)

3D PDB for HMDB0036056 (Mangiferadiol)

SMILES for HMDB0036056 (Mangiferadiol)

INCHI for HMDB0036056 (Mangiferadiol)

Structure for HMDB0036056 (Mangiferadiol)

3D Structure for HMDB0036056 (Mangiferadiol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra