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

2021-09-23 05:41:32 UTC

Update Date

2021-09-23 05:41:32 UTC

HMDB ID

HMDB0302013

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene

Description

5-hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene is a member of the class of compounds known as oligopeptides. Oligopeptides are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. 5-hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 5-hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene can be found in black crowberry, which makes 5-hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241221082D          

 47 49  0  0  0  0            999 V2000
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3441    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1624    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9874    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    1.6500    0.0000 C   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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  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
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 30 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
M  END

HMDB0302013
     RDKit          3D
5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene
 94 96  0  0  0  0  0  0  0  0999 V2000
   -6.4479   -3.5638   -0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0675   -2.9222   -0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4862   -2.8919   -2.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1836   -1.6002   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9254   -0.8310    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8652   -1.5441    0.7563 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5319   -1.2330    0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3905   -0.2902   -0.4523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2842   -1.7584    1.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1981   -2.1010    2.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0222   -3.1241    3.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1661   -2.9120    3.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8958   -3.9229    4.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5286   -5.2363    4.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895   -5.4858    3.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6473   -4.4738    2.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7734   -0.7402    0.7667 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7322   -0.8660   -0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7420   -1.8609   -0.9841 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817    0.1818   -0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1519    1.5320   -0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1046    2.5022   -0.8398 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0076    2.6706    0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9593    3.7839   -0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0108    3.6060   -1.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9014    4.6192   -1.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7044    5.8627   -0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6699    6.0795    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163    5.0315    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5838   -0.2044   -1.5851 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9493   -0.6361   -1.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5303   -0.7043   -0.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6949   -0.9990   -2.5704 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0449   -1.4239   -2.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1355   -2.6417   -1.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9515   -0.3738   -1.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4847   -1.7287   -3.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1925    0.4120    0.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5517    0.6144    1.8952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1349    1.3452    0.4850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625    2.5165    1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4076    3.3817    0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7202    3.2238    1.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6710    4.0772    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3474    5.0666   -0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0347    5.2127   -0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0821    4.3566   -0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0685   -3.0723   -0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4307   -4.6496   -0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9002   -3.2406   -1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4227   -3.6218   -0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3697   -2.8124   -2.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9401   -2.0981   -2.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7347   -3.8802   -2.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9572   -0.9729   -0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5994   -1.7874    0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4852   -0.4571   -0.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1612   -2.2456    1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0277   -2.6369    0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9117   -2.2499    2.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3970   -1.1169    2.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4918   -1.8714    3.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8037   -3.6840    4.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1135   -6.0252    4.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0816   -6.5164    3.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2378   -4.7299    2.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7576    0.0980    1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3684    0.2026    0.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778    1.4752   -1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058    1.7802    0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6605    1.7742    0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922    2.8537    1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1763    2.6618   -1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7060    4.4461   -2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4052    6.6520   -1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4891    7.0226    0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792    5.1529    1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1356   -0.1556   -2.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9687   -3.3066   -1.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1663   -3.1914   -1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4317   -2.2977   -0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9740   -0.5524   -2.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1300   -0.3870   -0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6656    0.6505   -2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3771   -2.3540   -3.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6335   -2.0689   -4.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7583   -0.7140   -4.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6364    2.1953    2.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4038    3.1033    1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0011    2.4557    1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7015    3.9504    0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1054    5.7310   -0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7829    5.9859   -1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0436    4.4982   -0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 20 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
  5 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 16 11  1  0
 29 24  1  0
 47 42  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  3 52  1  0
  3 53  1  0
  3 54  1  0
  4 55  1  0
  4 56  1  0
  5 57  1  0
  6 58  1  0
  9 59  1  0
 10 60  1  0
 10 61  1  0
 12 62  1  0
 13 63  1  0
 14 64  1  0
 15 65  1  0
 16 66  1  0
 17 67  1  0
 20 68  1  0
 21 69  1  0
 21 70  1  0
 23 71  1  0
 23 72  1  0
 25 73  1  0
 26 74  1  0
 27 75  1  0
 28 76  1  0
 29 77  1  0
 30 78  1  0
 35 79  1  0
 35 80  1  0
 35 81  1  0
 36 82  1  0
 36 83  1  0
 36 84  1  0
 37 85  1  0
 37 86  1  0
 37 87  1  0
 41 88  1  0
 41 89  1  0
 43 90  1  0
 44 91  1  0
 45 92  1  0
 46 93  1  0
 47 94  1  0
M  END


  Mrv0541 02241221082D          

 47 49  0  0  0  0            999 V2000
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3441    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1624    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9874    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    1.6500    0.0000 C   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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  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
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 30 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302013

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(COCC1=CC=CC=C1)NC(=O)OC(C)(C)C)C(=O)OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H47N3O7/c1-26(2)21-31(35(43)46-24-29-19-13-8-14-20-29)39-33(41)30(22-27-15-9-6-10-16-27)38-34(42)32(40-36(44)47-37(3,4)5)25-45-23-28-17-11-7-12-18-28/h6-20,26,30-32H,21-25H2,1-5H3,(H,38,42)(H,39,41)(H,40,44)

> <INCHI_KEY>
QRTAICOFOHHOKD-UHFFFAOYSA-N

> <FORMULA>
C37H47N3O7

> <MOLECULAR_WEIGHT>
645.785

> <EXACT_MASS>
645.341400873

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
69.91697639948394

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzyl 2-{2-[3-(benzyloxy)-2-{[(tert-butoxy)carbonyl]amino}propanamido]-3-phenylpropanamido}-4-methylpentanoate

> <ALOGPS_LOGP>
4.66

> <JCHEM_LOGP>
5.941841428999999

> <ALOGPS_LOGS>
-6.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.807942629222335

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.887247600515165

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8680387792415414

> <JCHEM_POLAR_SURFACE_AREA>
132.06

> <JCHEM_REFRACTIVITY>
178.54689999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.38e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl 2-{2-[3-(benzyloxy)-2-[(tert-butoxycarbonyl)amino]propanamido]-3-phenylpropanamido}-4-methylpentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302013
     RDKit          3D
5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene
 94 96  0  0  0  0  0  0  0  0999 V2000
   -6.4479   -3.5638   -0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0675   -2.9222   -0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4862   -2.8919   -2.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1836   -1.6002   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9254   -0.8310    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8652   -1.5441    0.7563 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5319   -1.2330    0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3905   -0.2902   -0.4523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2842   -1.7584    1.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1981   -2.1010    2.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0222   -3.1241    3.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1661   -2.9120    3.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8958   -3.9229    4.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5286   -5.2363    4.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895   -5.4858    3.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6473   -4.4738    2.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7734   -0.7402    0.7667 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7322   -0.8660   -0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7420   -1.8609   -0.9841 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817    0.1818   -0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1519    1.5320   -0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1046    2.5022   -0.8398 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0076    2.6706    0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9593    3.7839   -0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0108    3.6060   -1.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9014    4.6192   -1.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7044    5.8627   -0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6699    6.0795    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163    5.0315    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5838   -0.2044   -1.5851 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9493   -0.6361   -1.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5303   -0.7043   -0.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6949   -0.9990   -2.5704 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0449   -1.4239   -2.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1355   -2.6417   -1.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9515   -0.3738   -1.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4847   -1.7287   -3.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1925    0.4120    0.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5517    0.6144    1.8952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1349    1.3452    0.4850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625    2.5165    1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4076    3.3817    0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7202    3.2238    1.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6710    4.0772    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3474    5.0666   -0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0347    5.2127   -0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0821    4.3566   -0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0685   -3.0723   -0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4307   -4.6496   -0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9002   -3.2406   -1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4227   -3.6218   -0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3697   -2.8124   -2.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9401   -2.0981   -2.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7347   -3.8802   -2.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9572   -0.9729   -0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5994   -1.7874    0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4852   -0.4571   -0.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1612   -2.2456    1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0277   -2.6369    0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9117   -2.2499    2.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3970   -1.1169    2.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4918   -1.8714    3.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8037   -3.6840    4.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1135   -6.0252    4.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0816   -6.5164    3.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2378   -4.7299    2.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7576    0.0980    1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3684    0.2026    0.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778    1.4752   -1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058    1.7802    0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6605    1.7742    0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922    2.8537    1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1763    2.6618   -1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7060    4.4461   -2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4052    6.6520   -1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4891    7.0226    0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792    5.1529    1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1356   -0.1556   -2.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9687   -3.3066   -1.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1663   -3.1914   -1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4317   -2.2977   -0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9740   -0.5524   -2.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1300   -0.3870   -0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6656    0.6505   -2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3771   -2.3540   -3.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6335   -2.0689   -4.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7583   -0.7140   -4.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6364    2.1953    2.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4038    3.1033    1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0011    2.4557    1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7015    3.9504    0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1054    5.7310   -0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7829    5.9859   -1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0436    4.4982   -0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 20 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
  5 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 16 11  1  0
 29 24  1  0
 47 42  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  3 52  1  0
  3 53  1  0
  3 54  1  0
  4 55  1  0
  4 56  1  0
  5 57  1  0
  6 58  1  0
  9 59  1  0
 10 60  1  0
 10 61  1  0
 12 62  1  0
 13 63  1  0
 14 64  1  0
 15 65  1  0
 16 66  1  0
 17 67  1  0
 20 68  1  0
 21 69  1  0
 21 70  1  0
 23 71  1  0
 23 72  1  0
 25 73  1  0
 26 74  1  0
 27 75  1  0
 28 76  1  0
 29 77  1  0
 30 78  1  0
 35 79  1  0
 35 80  1  0
 35 81  1  0
 36 82  1  0
 36 83  1  0
 36 84  1  0
 37 85  1  0
 37 86  1  0
 37 87  1  0
 41 88  1  0
 41 89  1  0
 43 90  1  0
 44 91  1  0
 45 92  1  0
 46 93  1  0
 47 94  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      13.337   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.669   6.160   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      13.337   4.620   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      15.576   2.604   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.671   6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.671   8.470   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      17.338   3.850   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      18.672   6.160   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      20.005   3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      18.672   1.540   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      18.672   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      21.339   4.620   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      22.673   3.850   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      22.673   2.310   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      24.006   4.620   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      25.340   3.850   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      24.570   2.516   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      26.110   5.184   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      26.674   3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   16                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    5   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   19   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   40                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
CONECT   40   30   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   46   47                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   44                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   98    0
END

COMPND    HMDB0302013
HETATM    1  C1  UNL     1      -6.448  -3.564  -0.821  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.067  -2.922  -0.788  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.486  -2.892  -2.154  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.184  -1.600  -0.088  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.925  -0.831   0.030  1.00  0.00           C  
HETATM    6  N1  UNL     1      -2.865  -1.544   0.756  1.00  0.00           N  
HETATM    7  C6  UNL     1      -1.532  -1.233   0.472  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.390  -0.290  -0.452  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.284  -1.758   1.013  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.198  -2.101   2.423  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.022  -3.124   3.043  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.166  -2.912   3.784  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.896  -3.923   4.356  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.529  -5.236   4.226  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.389  -5.486   3.491  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.647  -4.474   2.911  1.00  0.00           C  
HETATM   17  N2  UNL     1       0.773  -0.740   0.767  1.00  0.00           N  
HETATM   18  C15 UNL     1       1.732  -0.866  -0.236  1.00  0.00           C  
HETATM   19  O2  UNL     1       1.742  -1.861  -0.984  1.00  0.00           O  
HETATM   20  C16 UNL     1       2.782   0.182  -0.458  1.00  0.00           C  
HETATM   21  C17 UNL     1       2.152   1.532  -0.661  1.00  0.00           C  
HETATM   22  O3  UNL     1       3.105   2.502  -0.840  1.00  0.00           O  
HETATM   23  C18 UNL     1       4.008   2.671   0.181  1.00  0.00           C  
HETATM   24  C19 UNL     1       4.959   3.784  -0.151  1.00  0.00           C  
HETATM   25  C20 UNL     1       6.011   3.606  -1.031  1.00  0.00           C  
HETATM   26  C21 UNL     1       6.901   4.619  -1.359  1.00  0.00           C  
HETATM   27  C22 UNL     1       6.704   5.863  -0.759  1.00  0.00           C  
HETATM   28  C23 UNL     1       5.670   6.080   0.122  1.00  0.00           C  
HETATM   29  C24 UNL     1       4.816   5.032   0.409  1.00  0.00           C  
HETATM   30  N3  UNL     1       3.584  -0.204  -1.585  1.00  0.00           N  
HETATM   31  C25 UNL     1       4.949  -0.636  -1.467  1.00  0.00           C  
HETATM   32  O4  UNL     1       5.530  -0.704  -0.360  1.00  0.00           O  
HETATM   33  O5  UNL     1       5.695  -0.999  -2.570  1.00  0.00           O  
HETATM   34  C26 UNL     1       7.045  -1.424  -2.458  1.00  0.00           C  
HETATM   35  C27 UNL     1       7.135  -2.642  -1.608  1.00  0.00           C  
HETATM   36  C28 UNL     1       7.951  -0.374  -1.929  1.00  0.00           C  
HETATM   37  C29 UNL     1       7.485  -1.729  -3.887  1.00  0.00           C  
HETATM   38  C30 UNL     1      -4.193   0.412   0.855  1.00  0.00           C  
HETATM   39  O6  UNL     1      -3.552   0.614   1.895  1.00  0.00           O  
HETATM   40  O7  UNL     1      -5.135   1.345   0.485  1.00  0.00           O  
HETATM   41  C31 UNL     1      -5.363   2.516   1.260  1.00  0.00           C  
HETATM   42  C32 UNL     1      -6.408   3.382   0.683  1.00  0.00           C  
HETATM   43  C33 UNL     1      -7.720   3.224   1.066  1.00  0.00           C  
HETATM   44  C34 UNL     1      -8.671   4.077   0.514  1.00  0.00           C  
HETATM   45  C35 UNL     1      -8.347   5.067  -0.397  1.00  0.00           C  
HETATM   46  C36 UNL     1      -7.035   5.213  -0.773  1.00  0.00           C  
HETATM   47  C37 UNL     1      -6.082   4.357  -0.219  1.00  0.00           C  
HETATM   48  H1  UNL     1      -7.068  -3.072  -0.032  1.00  0.00           H  
HETATM   49  H2  UNL     1      -6.431  -4.650  -0.705  1.00  0.00           H  
HETATM   50  H3  UNL     1      -6.900  -3.241  -1.805  1.00  0.00           H  
HETATM   51  H4  UNL     1      -4.423  -3.622  -0.170  1.00  0.00           H  
HETATM   52  H5  UNL     1      -3.370  -2.812  -2.136  1.00  0.00           H  
HETATM   53  H6  UNL     1      -4.940  -2.098  -2.782  1.00  0.00           H  
HETATM   54  H7  UNL     1      -4.735  -3.880  -2.636  1.00  0.00           H  
HETATM   55  H8  UNL     1      -5.957  -0.973  -0.617  1.00  0.00           H  
HETATM   56  H9  UNL     1      -5.599  -1.787   0.920  1.00  0.00           H  
HETATM   57  H10 UNL     1      -3.485  -0.457  -0.926  1.00  0.00           H  
HETATM   58  H11 UNL     1      -3.161  -2.246   1.430  1.00  0.00           H  
HETATM   59  H12 UNL     1       0.028  -2.637   0.324  1.00  0.00           H  
HETATM   60  H13 UNL     1       0.912  -2.250   2.714  1.00  0.00           H  
HETATM   61  H14 UNL     1      -0.397  -1.117   2.999  1.00  0.00           H  
HETATM   62  H15 UNL     1      -2.492  -1.871   3.909  1.00  0.00           H  
HETATM   63  H16 UNL     1      -3.804  -3.684   4.935  1.00  0.00           H  
HETATM   64  H17 UNL     1      -3.114  -6.025   4.682  1.00  0.00           H  
HETATM   65  H18 UNL     1      -1.082  -6.516   3.377  1.00  0.00           H  
HETATM   66  H19 UNL     1       0.238  -4.730   2.343  1.00  0.00           H  
HETATM   67  H20 UNL     1       0.758   0.098   1.405  1.00  0.00           H  
HETATM   68  H21 UNL     1       3.368   0.203   0.482  1.00  0.00           H  
HETATM   69  H22 UNL     1       1.578   1.475  -1.633  1.00  0.00           H  
HETATM   70  H23 UNL     1       1.406   1.780   0.119  1.00  0.00           H  
HETATM   71  H24 UNL     1       4.661   1.774   0.366  1.00  0.00           H  
HETATM   72  H25 UNL     1       3.492   2.854   1.147  1.00  0.00           H  
HETATM   73  H26 UNL     1       6.176   2.662  -1.498  1.00  0.00           H  
HETATM   74  H27 UNL     1       7.706   4.446  -2.045  1.00  0.00           H  
HETATM   75  H28 UNL     1       7.405   6.652  -1.021  1.00  0.00           H  
HETATM   76  H29 UNL     1       5.489   7.023   0.601  1.00  0.00           H  
HETATM   77  H30 UNL     1       3.979   5.153   1.103  1.00  0.00           H  
HETATM   78  H31 UNL     1       3.136  -0.156  -2.537  1.00  0.00           H  
HETATM   79  H32 UNL     1       7.969  -3.307  -1.984  1.00  0.00           H  
HETATM   80  H33 UNL     1       6.166  -3.191  -1.573  1.00  0.00           H  
HETATM   81  H34 UNL     1       7.432  -2.298  -0.585  1.00  0.00           H  
HETATM   82  H35 UNL     1       8.974  -0.552  -2.378  1.00  0.00           H  
HETATM   83  H36 UNL     1       8.130  -0.387  -0.837  1.00  0.00           H  
HETATM   84  H37 UNL     1       7.666   0.650  -2.316  1.00  0.00           H  
HETATM   85  H38 UNL     1       8.377  -2.354  -3.939  1.00  0.00           H  
HETATM   86  H39 UNL     1       6.634  -2.069  -4.506  1.00  0.00           H  
HETATM   87  H40 UNL     1       7.758  -0.714  -4.312  1.00  0.00           H  
HETATM   88  H41 UNL     1      -5.636   2.195   2.280  1.00  0.00           H  
HETATM   89  H42 UNL     1      -4.404   3.103   1.361  1.00  0.00           H  
HETATM   90  H43 UNL     1      -8.001   2.456   1.784  1.00  0.00           H  
HETATM   91  H44 UNL     1      -9.702   3.950   0.827  1.00  0.00           H  
HETATM   92  H45 UNL     1      -9.105   5.731  -0.824  1.00  0.00           H  
HETATM   93  H46 UNL     1      -6.783   5.986  -1.479  1.00  0.00           H  
HETATM   94  H47 UNL     1      -5.044   4.498  -0.540  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3    4   51
CONECT    3   52   53   54
CONECT    4    5   55   56
CONECT    5    6   38   57
CONECT    6    7   58
CONECT    7    8    8    9
CONECT    9   10   17   59
CONECT   10   11   60   61
CONECT   11   12   12   16
CONECT   12   13   62
CONECT   13   14   14   63
CONECT   14   15   64
CONECT   15   16   16   65
CONECT   16   66
CONECT   17   18   67
CONECT   18   19   19   20
CONECT   20   21   30   68
CONECT   21   22   69   70
CONECT   22   23
CONECT   23   24   71   72
CONECT   24   25   25   29
CONECT   25   26   73
CONECT   26   27   27   74
CONECT   27   28   75
CONECT   28   29   29   76
CONECT   29   77
CONECT   30   31   78
CONECT   31   32   32   33
CONECT   33   34
CONECT   34   35   36   37
CONECT   35   79   80   81
CONECT   36   82   83   84
CONECT   37   85   86   87
CONECT   38   39   39   40
CONECT   40   41
CONECT   41   42   88   89
CONECT   42   43   43   47
CONECT   43   44   90
CONECT   44   45   45   91
CONECT   45   46   92
CONECT   46   47   47   93
CONECT   47   94
END

HMDB0302013
     RDKit          3D
5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene
 94 96  0  0  0  0  0  0  0  0999 V2000
   -6.4479   -3.5638   -0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0675   -2.9222   -0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4862   -2.8919   -2.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1836   -1.6002   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9254   -0.8310    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8652   -1.5441    0.7563 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5319   -1.2330    0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3905   -0.2902   -0.4523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2842   -1.7584    1.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1981   -2.1010    2.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0222   -3.1241    3.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1661   -2.9120    3.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8958   -3.9229    4.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5286   -5.2363    4.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895   -5.4858    3.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6473   -4.4738    2.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7734   -0.7402    0.7667 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7322   -0.8660   -0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7420   -1.8609   -0.9841 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817    0.1818   -0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1519    1.5320   -0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1046    2.5022   -0.8398 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0076    2.6706    0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9593    3.7839   -0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0108    3.6060   -1.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9014    4.6192   -1.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7044    5.8627   -0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6699    6.0795    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163    5.0315    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5838   -0.2044   -1.5851 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9493   -0.6361   -1.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5303   -0.7043   -0.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6949   -0.9990   -2.5704 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0449   -1.4239   -2.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1355   -2.6417   -1.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9515   -0.3738   -1.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4847   -1.7287   -3.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1925    0.4120    0.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5517    0.6144    1.8952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1349    1.3452    0.4850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625    2.5165    1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4076    3.3817    0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7202    3.2238    1.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6710    4.0772    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3474    5.0666   -0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0347    5.2127   -0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0821    4.3566   -0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0685   -3.0723   -0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4307   -4.6496   -0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9002   -3.2406   -1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4227   -3.6218   -0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3697   -2.8124   -2.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9401   -2.0981   -2.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7347   -3.8802   -2.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9572   -0.9729   -0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5994   -1.7874    0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4852   -0.4571   -0.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1612   -2.2456    1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0277   -2.6369    0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9117   -2.2499    2.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3970   -1.1169    2.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4918   -1.8714    3.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8037   -3.6840    4.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1135   -6.0252    4.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0816   -6.5164    3.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2378   -4.7299    2.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7576    0.0980    1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3684    0.2026    0.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778    1.4752   -1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058    1.7802    0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6605    1.7742    0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922    2.8537    1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1763    2.6618   -1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7060    4.4461   -2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4052    6.6520   -1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4891    7.0226    0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792    5.1529    1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1356   -0.1556   -2.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9687   -3.3066   -1.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1663   -3.1914   -1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4317   -2.2977   -0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9740   -0.5524   -2.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1300   -0.3870   -0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6656    0.6505   -2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3771   -2.3540   -3.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6335   -2.0689   -4.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7583   -0.7140   -4.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6364    2.1953    2.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4038    3.1033    1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0011    2.4557    1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7015    3.9504    0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1054    5.7310   -0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7829    5.9859   -1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0436    4.4982   -0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 20 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
  5 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 16 11  1  0
 29 24  1  0
 47 42  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  3 52  1  0
  3 53  1  0
  3 54  1  0
  4 55  1  0
  4 56  1  0
  5 57  1  0
  6 58  1  0
  9 59  1  0
 10 60  1  0
 10 61  1  0
 12 62  1  0
 13 63  1  0
 14 64  1  0
 15 65  1  0
 16 66  1  0
 17 67  1  0
 20 68  1  0
 21 69  1  0
 21 70  1  0
 23 71  1  0
 23 72  1  0
 25 73  1  0
 26 74  1  0
 27 75  1  0
 28 76  1  0
 29 77  1  0
 30 78  1  0
 35 79  1  0
 35 80  1  0
 35 81  1  0
 36 82  1  0
 36 83  1  0
 36 84  1  0
 37 85  1  0
 37 86  1  0
 37 87  1  0
 41 88  1  0
 41 89  1  0
 43 90  1  0
 44 91  1  0
 45 92  1  0
 46 93  1  0
 47 94  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(Benzyloxy)-N-(1-{[1-(benzyloxy)-4-methyl-1-oxopentan-2-yl]-C-hydroxycarbonimidoyl}-2-phenylethyl)-2-{[(tert-butoxy)(hydroxy)methylidene]amino}propanimidate	Generator

Chemical Formula

C₃₇H₄₇N₃O₇

Average Molecular Weight

645.785

Monoisotopic Molecular Weight

645.341400873

IUPAC Name

benzyl 2-{2-[3-(benzyloxy)-2-{[(tert-butoxy)carbonyl]amino}propanamido]-3-phenylpropanamido}-4-methylpentanoate

Traditional Name

benzyl 2-{2-[3-(benzyloxy)-2-[(tert-butoxycarbonyl)amino]propanamido]-3-phenylpropanamido}-4-methylpentanoate

CAS Registry Number

Not Available

SMILES

CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(COCC1=CC=CC=C1)NC(=O)OC(C)(C)C)C(=O)OCC1=CC=CC=C1

InChI Identifier

InChI=1S/C37H47N3O7/c1-26(2)21-31(35(43)46-24-29-19-13-8-14-20-29)39-33(41)30(22-27-15-9-6-10-16-27)38-34(42)32(40-36(44)47-37(3,4)5)25-45-23-28-17-11-7-12-18-28/h6-20,26,30-32H,21-25H2,1-5H3,(H,38,42)(H,39,41)(H,40,44)

InChI Key

QRTAICOFOHHOKD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Phenylalanine or derivatives
Leucine or derivatives
Alpha-amino acid ester
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
Benzyloxycarbonyl
Benzylether
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Fatty amide
Carbamic acid ester
Carbonic acid derivative
Carboxylic acid ester
Carboxamide group
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Organooxygen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302013)

Food

Fruit

Berry

Black crowberry (FooDB: FOOD00075)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.66	ALOGPS
logP	5.94	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	11.89	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	132.06 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	178.55 m³·mol⁻¹	ChemAxon
Polarizability	69.92 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	259.137	32859911
AllCCS	[M+H-H2O]+	258.24	32859911
AllCCS	[M+Na]+	260.156	32859911
AllCCS	[M+NH4]+	259.933	32859911
AllCCS	[M-H]-	244.447	32859911
AllCCS	[M+Na-2H]-	247.478	32859911
AllCCS	[M+HCOO]-	250.928	32859911
DeepCCS	[M+H]+	242.496	30932474
DeepCCS	[M-H]-	240.672	30932474
DeepCCS	[M-2H]-	273.913	30932474
DeepCCS	[M+Na]+	248.19	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	24.1941 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.81 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4424.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	423.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	307.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	203.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	224.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1168.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1105.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	99.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2199.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	954.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2601.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	566.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	637.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	88.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	119.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.6 seconds	40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene,1TMS,isomer #1	CC(C)CC(C(=O)OCC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C(COCC1=CC=CC=C1)NC(=O)OC(C)(C)C)[Si](C)(C)C	4312.7	Semi standard non polar	33892256
5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene,1TMS,isomer #1	CC(C)CC(C(=O)OCC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C(COCC1=CC=CC=C1)NC(=O)OC(C)(C)C)[Si](C)(C)C	3926.7	Standard non polar	33892256
5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene,1TMS,isomer #1	CC(C)CC(C(=O)OCC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C(COCC1=CC=CC=C1)NC(=O)OC(C)(C)C)[Si](C)(C)C	5909.5	Standard polar	33892256
5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene,1TMS,isomer #2	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C(COCC1=CC=CC=C1)NC(=O)OC(C)(C)C)[Si](C)(C)C)C(=O)OCC1=CC=CC=C1	4292.7	Semi standard non polar	33892256
5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene,1TMS,isomer #2	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C(COCC1=CC=CC=C1)NC(=O)OC(C)(C)C)[Si](C)(C)C)C(=O)OCC1=CC=CC=C1	3945.4	Standard non polar	33892256
5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene,1TMS,isomer #2	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C(COCC1=CC=CC=C1)NC(=O)OC(C)(C)C)[Si](C)(C)C)C(=O)OCC1=CC=CC=C1	5887.6	Standard polar	33892256
5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene,1TMS,isomer #3	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(COCC1=CC=CC=C1)N(C(=O)OC(C)(C)C)[Si](C)(C)C)C(=O)OCC1=CC=CC=C1	4276.9	Semi standard non polar	33892256
5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene,1TMS,isomer #3	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(COCC1=CC=CC=C1)N(C(=O)OC(C)(C)C)[Si](C)(C)C)C(=O)OCC1=CC=CC=C1	3884.4	Standard non polar	33892256
5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene,1TMS,isomer #3	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(COCC1=CC=CC=C1)N(C(=O)OC(C)(C)C)[Si](C)(C)C)C(=O)OCC1=CC=CC=C1	5815.0	Standard polar	33892256
5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene,2TMS,isomer #1	CC(C)CC(C(=O)OCC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)C(COCC1=CC=CC=C1)NC(=O)OC(C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4235.6	Semi standard non polar	33892256
5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene,2TMS,isomer #1	CC(C)CC(C(=O)OCC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)C(COCC1=CC=CC=C1)NC(=O)OC(C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4004.4	Standard non polar	33892256
5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene,2TMS,isomer #1	CC(C)CC(C(=O)OCC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)C(COCC1=CC=CC=C1)NC(=O)OC(C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5554.8	Standard polar	33892256
5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene,2TMS,isomer #2	CC(C)CC(C(=O)OCC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C(COCC1=CC=CC=C1)N(C(=O)OC(C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4208.1	Semi standard non polar	33892256
5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene,2TMS,isomer #2	CC(C)CC(C(=O)OCC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C(COCC1=CC=CC=C1)N(C(=O)OC(C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3919.0	Standard non polar	33892256
5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene,2TMS,isomer #2	CC(C)CC(C(=O)OCC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C(COCC1=CC=CC=C1)N(C(=O)OC(C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5478.1	Standard polar	33892256
5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene,2TMS,isomer #3	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C(COCC1=CC=CC=C1)N(C(=O)OC(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)OCC1=CC=CC=C1	4204.8	Semi standard non polar	33892256
5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene,2TMS,isomer #3	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C(COCC1=CC=CC=C1)N(C(=O)OC(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)OCC1=CC=CC=C1	3919.6	Standard non polar	33892256
5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene,2TMS,isomer #3	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C(COCC1=CC=CC=C1)N(C(=O)OC(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)OCC1=CC=CC=C1	5471.5	Standard polar	33892256
5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene,3TMS,isomer #1	CC(C)CC(C(=O)OCC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)C(COCC1=CC=CC=C1)N(C(=O)OC(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4186.0	Semi standard non polar	33892256
5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene,3TMS,isomer #1	CC(C)CC(C(=O)OCC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)C(COCC1=CC=CC=C1)N(C(=O)OC(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3963.8	Standard non polar	33892256
5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene,3TMS,isomer #1	CC(C)CC(C(=O)OCC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)C(COCC1=CC=CC=C1)N(C(=O)OC(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5204.0	Standard polar	33892256
5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene,1TBDMS,isomer #1	CC(C)CC(C(=O)OCC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C(COCC1=CC=CC=C1)NC(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C	4515.8	Semi standard non polar	33892256
5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene,1TBDMS,isomer #1	CC(C)CC(C(=O)OCC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C(COCC1=CC=CC=C1)NC(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C	4081.8	Standard non polar	33892256
5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene,1TBDMS,isomer #1	CC(C)CC(C(=O)OCC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C(COCC1=CC=CC=C1)NC(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C	5857.3	Standard polar	33892256
5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene,1TBDMS,isomer #2	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C(COCC1=CC=CC=C1)NC(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)OCC1=CC=CC=C1	4480.5	Semi standard non polar	33892256
5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene,1TBDMS,isomer #2	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C(COCC1=CC=CC=C1)NC(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)OCC1=CC=CC=C1	4101.4	Standard non polar	33892256
5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene,1TBDMS,isomer #2	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C(COCC1=CC=CC=C1)NC(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)OCC1=CC=CC=C1	5833.8	Standard polar	33892256
5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene,1TBDMS,isomer #3	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(COCC1=CC=CC=C1)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)OCC1=CC=CC=C1	4494.4	Semi standard non polar	33892256
5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene,1TBDMS,isomer #3	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(COCC1=CC=CC=C1)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)OCC1=CC=CC=C1	4067.8	Standard non polar	33892256
5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene,1TBDMS,isomer #3	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(COCC1=CC=CC=C1)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)OCC1=CC=CC=C1	5769.4	Standard polar	33892256
5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene,2TBDMS,isomer #1	CC(C)CC(C(=O)OCC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)C(COCC1=CC=CC=C1)NC(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4632.0	Semi standard non polar	33892256
5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene,2TBDMS,isomer #1	CC(C)CC(C(=O)OCC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)C(COCC1=CC=CC=C1)NC(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4329.6	Standard non polar	33892256
5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene,2TBDMS,isomer #1	CC(C)CC(C(=O)OCC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)C(COCC1=CC=CC=C1)NC(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5531.3	Standard polar	33892256
5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene,2TBDMS,isomer #2	CC(C)CC(C(=O)OCC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C(COCC1=CC=CC=C1)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4656.2	Semi standard non polar	33892256
5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene,2TBDMS,isomer #2	CC(C)CC(C(=O)OCC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C(COCC1=CC=CC=C1)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4281.3	Standard non polar	33892256
5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene,2TBDMS,isomer #2	CC(C)CC(C(=O)OCC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C(COCC1=CC=CC=C1)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5461.1	Standard polar	33892256
5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene,2TBDMS,isomer #3	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C(COCC1=CC=CC=C1)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)OCC1=CC=CC=C1	4635.9	Semi standard non polar	33892256
5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene,2TBDMS,isomer #3	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C(COCC1=CC=CC=C1)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)OCC1=CC=CC=C1	4282.4	Standard non polar	33892256
5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene,2TBDMS,isomer #3	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C(COCC1=CC=CC=C1)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)OCC1=CC=CC=C1	5460.0	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene 10V, Positive-QTOF	splash10-0096-5043092000-e3c86d7dfe04489236d1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene 20V, Positive-QTOF	splash10-00tf-9364030000-6b746cd4e97eb1e30df7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene 40V, Positive-QTOF	splash10-05vo-9231000000-e4749235769a1bf229fb	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene 10V, Negative-QTOF	splash10-00di-2210393000-08bab4281d5494fd8870	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene 20V, Negative-QTOF	splash10-00di-9441772000-edfaca73d9d690cd9104	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene 40V, Negative-QTOF	splash10-00di-9520000000-4f8ea030576ffc02899d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene 10V, Positive-QTOF	splash10-002f-6212393000-09b11f88c12ef73d8627	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene 20V, Positive-QTOF	splash10-0007-3123910000-44573bf82cd8a064b617	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene 40V, Positive-QTOF	splash10-0006-9411100000-1afa3f9d23901823ebc9	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene 10V, Negative-QTOF	splash10-0006-0101988000-4c6a6e84e918be78cc42	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene 20V, Negative-QTOF	splash10-01po-2000900000-2af3ea31bf79e12652e5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene 40V, Negative-QTOF	splash10-0m29-6532900000-93237a2f66e3ccbd08a4	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB001746

KNApSAcK ID

Not Available

Chemspider ID

339103

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

382711

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

Not Available

Showing metabocard for 5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene (HMDB0302013)

MOL for HMDB0302013 (5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene)

3D MOL for HMDB0302013 (5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene)

3D SDF for HMDB0302013 (5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene)

3D-SDF for HMDB0302013 (5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene)

PDB for HMDB0302013 (5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene)

3D PDB for HMDB0302013 (5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene)

SMILES for HMDB0302013 (5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene)

INCHI for HMDB0302013 (5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene)

Structure for HMDB0302013 (5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene)

3D Structure for HMDB0302013 (5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra