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

2012-09-12 01:01:47 UTC

Update Date

2022-03-07 02:56:15 UTC

HMDB ID

HMDB0039542

Secondary Accession Numbers

HMDB39542

Metabolite Identification

Common Name

Olitoriusin

Description

Olitoriusin belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety. Olitoriusin 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 02241211192D          

 60 67  0  0  0  0            999 V2000
   -0.1746   -0.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881    0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6031    1.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6031    2.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2553    2.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9688    1.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9688    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2553    1.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5404    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5404    0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2553   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9688    0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9688   -0.6833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6837   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3974    0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3974    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6837    1.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6837    2.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3974    2.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124    2.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1990    3.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1990    0.5581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124    1.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8974    1.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3813    1.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8974    2.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517    3.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6664    3.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517    4.5770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368    3.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368    4.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6036    4.8080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6031   -0.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180    0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0316   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0316    1.3790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7466    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4601    1.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4601    2.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7466    0.1416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4601   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4601   -1.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1750   -1.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1750   -2.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8900   -2.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6036   -2.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4601   -2.7456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4601   -3.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7466   -3.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7466   -4.8080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8900   -0.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1750    0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1750    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8900    1.3790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1750   -4.8080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1750   -3.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8900   -3.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6036   -3.9830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2 34  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 37  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  2  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 42  1  0  0  0  0
 40 41  1  0  0  0  0
 40 55  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 54  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 49  1  0  0  0  0
 47 48  1  0  0  0  0
 47 59  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 58  1  0  0  0  0
 51 52  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
M  END

HMDB0039542
     RDKit          3D
Olitoriusin
122129  0  0  0  0  0  0  0  0999 V2000
   -2.9660    1.4603    2.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1731    0.2930    2.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9785    0.7918    1.8758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0196   -0.2486    1.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745    0.1256    1.2665 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2621    0.2855    1.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7227    1.7075    1.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7330    1.7677    0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0691    1.1560    1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7365    2.2356    1.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0951    2.1278    2.9475 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8471    0.8126   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7169    1.9583   -0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7582    1.4174   -1.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8309    0.6648   -0.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8357    1.6702   -0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4102   -0.3797   -1.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8431   -0.2774   -2.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3102   -0.0094   -3.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7616    0.0311   -3.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5344    0.2578   -4.2441 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1542   -0.2240   -1.9555 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0106   -0.4762   -1.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0648   -1.7430   -1.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9546   -1.3684    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1552   -0.0859    0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3204    0.6765    1.3988 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7456   -0.3804   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0965   -1.5216    0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7239   -1.0816    1.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6762   -0.0069    1.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4723    0.4554    3.1803 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670   -0.6292    1.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6531   -1.4498    1.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8251   -1.0378    0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2070   -2.2166   -0.2239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8844   -0.5342    1.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9641    0.0366    0.8043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1617   -0.6436    0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7311   -0.9211   -0.3295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0678   -0.5418   -0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5569   -0.9615   -1.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8698   -0.6694   -2.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2387    0.6434   -1.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2869    0.7365   -1.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0724   -0.4009   -1.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1124   -0.5461   -0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8449   -1.6951   -0.4564 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6940   -0.4155   -2.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0781   -0.4375   -2.5047 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2850    0.7572   -3.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1748    1.8146   -3.2115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8432    1.1680   -3.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0569    0.9253   -4.4006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8285   -1.1509    0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6464   -2.5348    0.7909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4082   -0.4636    1.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3844   -1.3691    3.0529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0718    0.1988    1.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1261    1.5196    1.4281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6186    1.1914    3.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5130    1.9920    2.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2618    2.2343    3.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8617   -0.3050    3.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144   -0.4303    3.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538    0.1009    2.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8642    2.3568    1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182    2.2081    2.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3772    1.3287   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9346    2.8389    0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9226    3.1887    1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1337    0.6400   -1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3500    2.3838    0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    2.7773   -1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2277    2.3044   -2.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2423    0.8044   -2.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2835    1.4315    0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3076    2.6632   -0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6028    1.8047   -1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8549   -0.3904   -2.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7425    0.1551   -4.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0472    0.1894   -0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0247   -1.5569   -0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9547   -2.3940   -1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1769   -2.1898   -1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0022   -1.1197    0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5913   -2.1424    0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1329    0.3927    1.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8391   -0.7405   -1.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6430   -2.4688    0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1328   -1.7145    0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -0.7990    2.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2440   -1.9583    2.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1213    0.0914    3.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3293   -1.6283    1.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3829   -0.7229    0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430   -2.0069    0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0353   -2.1882    2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2623   -0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3147   -2.1008   -1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2291   -1.4836    1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0735   -1.6045    1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1955    0.5486   -0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4041   -2.0471   -1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8587   -0.4923   -2.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4131    1.3398   -1.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4480   -1.3338   -1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5387   -0.7500    0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7464    0.3601   -0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7301   -1.7142   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4098   -1.3363   -3.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5385   -0.5339   -3.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4272    0.4886   -4.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8666    2.4038   -2.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8656    2.2918   -3.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5810    1.7209   -4.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9288   -1.0084    0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0144   -2.8975   -0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1349    0.3492    2.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7611   -2.2391    2.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5522    0.1792    2.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9383    2.1367    2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 17 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
  4 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 46 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 41 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 37  2  1  0
 59 39  1  0
 33  6  1  0
 53 44  1  0
 31  9  1  0
 28 12  1  0
 26 15  1  0
 23 18  1  0
  1 61  1  0
  1 62  1  0
  1 63  1  0
  2 64  1  0
  4 65  1  0
  6 66  1  0
  7 67  1  0
  7 68  1  0
  8 69  1  0
  8 70  1  0
 10 71  1  0
 12 72  1  0
 13 73  1  0
 13 74  1  0
 14 75  1  0
 14 76  1  0
 16 77  1  0
 16 78  1  0
 16 79  1  0
 17 80  1  0
 19 81  1  0
 23 82  1  0
 23 83  1  0
 24 84  1  0
 24 85  1  0
 25 86  1  0
 25 87  1  0
 27 88  1  0
 28 89  1  0
 29 90  1  0
 29 91  1  0
 30 92  1  0
 30 93  1  0
 32 94  1  0
 33 95  1  0
 33 96  1  0
 34 97  1  0
 34 98  1  0
 35 99  1  0
 36100  1  0
 37101  1  0
 39102  1  0
 41103  1  0
 42104  1  0
 42105  1  0
 44106  1  0
 46107  1  0
 47108  1  0
 47109  1  0
 48110  1  0
 49111  1  0
 50112  1  0
 51113  1  0
 52114  1  0
 53115  1  0
 54116  1  0
 55117  1  0
 56118  1  0
 57119  1  0
 58120  1  0
 59121  1  0
 60122  1  0
M  END


  Mrv0541 02241211192D          

 60 67  0  0  0  0            999 V2000
   -0.1746   -0.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881    0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6031    1.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6031    2.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2553    2.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9688    1.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9688    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2553    1.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5404    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5404    0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2553   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9688    0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9688   -0.6833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6837   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3974    0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3974    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6837    1.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6837    2.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3974    2.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124    2.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1990    3.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1990    0.5581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124    1.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8974    1.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3813    1.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8974    2.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517    3.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6664    3.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517    4.5770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368    3.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368    4.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6036    4.8080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6031   -0.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180    0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0316   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0316    1.3790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7466    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4601    1.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4601    2.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7466    0.1416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4601   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4601   -1.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1750   -1.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1750   -2.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8900   -2.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6036   -2.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4601   -2.7456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4601   -3.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7466   -3.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7466   -4.8080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8900   -0.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1750    0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1750    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8900    1.3790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1750   -4.8080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1750   -3.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8900   -3.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6036   -3.9830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2 34  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 37  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  2  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 42  1  0  0  0  0
 40 41  1  0  0  0  0
 40 55  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 54  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 49  1  0  0  0  0
 47 48  1  0  0  0  0
 47 59  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 58  1  0  0  0  0
 51 52  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039542

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(CC(O)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC1CCC2(C=O)C3CCC4(C)C(CCC4(O)C3CCC2(O)C1)C1=CC(=O)OC1

> <INCHI_IDENTIFIER>
InChI=1S/C41H62O19/c1-18-35(60-37-34(51)32(49)30(47)26(59-37)16-55-36-33(50)31(48)29(46)25(14-42)58-36)24(44)12-28(56-18)57-20-3-8-39(17-43)22-4-7-38(2)21(19-11-27(45)54-15-19)6-10-41(38,53)23(22)5-9-40(39,52)13-20/h11,17-18,20-26,28-37,42,44,46-53H,3-10,12-16H2,1-2H3

> <INCHI_KEY>
NJSLEWLDVLXNKW-UHFFFAOYSA-N

> <FORMULA>
C41H62O19

> <MOLECULAR_WEIGHT>
858.9196

> <EXACT_MASS>
858.388529802

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
89.65089606192154

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,11-dihydroxy-5-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde

> <ALOGPS_LOGP>
-1.86

> <JCHEM_LOGP>
-2.4966217446666645

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.907375785352553

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.182627939326285

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2594240492031155

> <JCHEM_POLAR_SURFACE_AREA>
301.05

> <JCHEM_REFRACTIVITY>
200.10240000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,11-dihydroxy-5-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039542
     RDKit          3D
Olitoriusin
122129  0  0  0  0  0  0  0  0999 V2000
   -2.9660    1.4603    2.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1731    0.2930    2.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9785    0.7918    1.8758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0196   -0.2486    1.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745    0.1256    1.2665 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2621    0.2855    1.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7227    1.7075    1.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7330    1.7677    0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0691    1.1560    1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7365    2.2356    1.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0951    2.1278    2.9475 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8471    0.8126   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7169    1.9583   -0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7582    1.4174   -1.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8309    0.6648   -0.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8357    1.6702   -0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4102   -0.3797   -1.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8431   -0.2774   -2.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3102   -0.0094   -3.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7616    0.0311   -3.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5344    0.2578   -4.2441 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1542   -0.2240   -1.9555 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0106   -0.4762   -1.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0648   -1.7430   -1.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9546   -1.3684    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1552   -0.0859    0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3204    0.6765    1.3988 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7456   -0.3804   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0965   -1.5216    0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7239   -1.0816    1.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6762   -0.0069    1.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4723    0.4554    3.1803 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670   -0.6292    1.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6531   -1.4498    1.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8251   -1.0378    0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2070   -2.2166   -0.2239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8844   -0.5342    1.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9641    0.0366    0.8043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1617   -0.6436    0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7311   -0.9211   -0.3295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0678   -0.5418   -0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5569   -0.9615   -1.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8698   -0.6694   -2.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2387    0.6434   -1.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2869    0.7365   -1.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0724   -0.4009   -1.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1124   -0.5461   -0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8449   -1.6951   -0.4564 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6940   -0.4155   -2.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0781   -0.4375   -2.5047 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2850    0.7572   -3.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1748    1.8146   -3.2115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8432    1.1680   -3.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0569    0.9253   -4.4006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8285   -1.1509    0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6464   -2.5348    0.7909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4082   -0.4636    1.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3844   -1.3691    3.0529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0718    0.1988    1.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1261    1.5196    1.4281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6186    1.1914    3.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5130    1.9920    2.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2618    2.2343    3.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8617   -0.3050    3.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144   -0.4303    3.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538    0.1009    2.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8642    2.3568    1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182    2.2081    2.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3772    1.3287   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9346    2.8389    0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9226    3.1887    1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1337    0.6400   -1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3500    2.3838    0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    2.7773   -1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2277    2.3044   -2.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2423    0.8044   -2.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2835    1.4315    0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3076    2.6632   -0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6028    1.8047   -1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8549   -0.3904   -2.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7425    0.1551   -4.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0472    0.1894   -0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0247   -1.5569   -0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9547   -2.3940   -1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1769   -2.1898   -1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0022   -1.1197    0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5913   -2.1424    0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1329    0.3927    1.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8391   -0.7405   -1.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6430   -2.4688    0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1328   -1.7145    0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -0.7990    2.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2440   -1.9583    2.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1213    0.0914    3.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3293   -1.6283    1.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3829   -0.7229    0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430   -2.0069    0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0353   -2.1882    2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2623   -0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3147   -2.1008   -1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2291   -1.4836    1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0735   -1.6045    1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1955    0.5486   -0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4041   -2.0471   -1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8587   -0.4923   -2.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4131    1.3398   -1.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4480   -1.3338   -1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5387   -0.7500    0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7464    0.3601   -0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7301   -1.7142   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4098   -1.3363   -3.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5385   -0.5339   -3.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4272    0.4886   -4.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8666    2.4038   -2.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8656    2.2918   -3.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5810    1.7209   -4.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9288   -1.0084    0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0144   -2.8975   -0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1349    0.3492    2.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7611   -2.2391    2.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5522    0.1792    2.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9383    2.1367    2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 17 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
  4 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 46 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 41 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 37  2  1  0
 59 39  1  0
 33  6  1  0
 53 44  1  0
 31  9  1  0
 28 12  1  0
 26 15  1  0
 23 18  1  0
  1 61  1  0
  1 62  1  0
  1 63  1  0
  2 64  1  0
  4 65  1  0
  6 66  1  0
  7 67  1  0
  7 68  1  0
  8 69  1  0
  8 70  1  0
 10 71  1  0
 12 72  1  0
 13 73  1  0
 13 74  1  0
 14 75  1  0
 14 76  1  0
 16 77  1  0
 16 78  1  0
 16 79  1  0
 17 80  1  0
 19 81  1  0
 23 82  1  0
 23 83  1  0
 24 84  1  0
 24 85  1  0
 25 86  1  0
 25 87  1  0
 27 88  1  0
 28 89  1  0
 29 90  1  0
 29 91  1  0
 30 92  1  0
 30 93  1  0
 32 94  1  0
 33 95  1  0
 33 96  1  0
 34 97  1  0
 34 98  1  0
 35 99  1  0
 36100  1  0
 37101  1  0
 39102  1  0
 41103  1  0
 42104  1  0
 42105  1  0
 44106  1  0
 46107  1  0
 47108  1  0
 47109  1  0
 48110  1  0
 49111  1  0
 50112  1  0
 51113  1  0
 52114  1  0
 53115  1  0
 54116  1  0
 55117  1  0
 56118  1  0
 57119  1  0
 58120  1  0
 59121  1  0
 60122  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  O   UNK     0      -0.326  -0.505   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.658   0.264   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.658   1.804   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.992   2.574   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.992   4.114   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       2.343   4.114   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.675   3.344   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.675   1.804   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.343   2.574   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.009   1.804   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.009   0.264   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.343  -0.505   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.675   0.264   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.675  -1.275   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.010  -0.505   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.342   0.264   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.342   1.804   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.010   2.574   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.010   4.114   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.342   4.884   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.676   4.114   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.838   5.643   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.838   1.042   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.676   2.574   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.142   2.097   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.045   3.344   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.142   4.589   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.617   6.054   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.711   7.299   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.617   8.544   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      11.082   6.529   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.082   8.069   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      12.327   8.975   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -2.992  -0.505   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.327   0.264   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.659  -0.505   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.327   1.804   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.659   2.574   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -6.994   1.804   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.326   2.574   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -8.326   4.114   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -6.994   0.264   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -8.326  -0.505   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.326  -2.045   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -9.660  -2.815   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -9.660  -4.355   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -10.995  -5.125   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -12.327  -4.355   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -8.326  -5.125   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -8.326  -6.665   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -6.994  -7.435   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -6.994  -8.975   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -10.995  -0.505   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -9.660   0.264   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -9.660   1.804   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0     -10.995   2.574   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -9.660  -8.975   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -9.660  -7.435   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -10.995  -6.665   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0     -12.327  -7.435   0.000  0.00  0.00           O+0
CONECT    1    2   11                                                       
CONECT    2    1    3   34                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   37                                                  
CONECT    5    4                                                            
CONECT    6    7                                                            
CONECT    7    6    8                                                       
CONECT    8    7    9   13   18                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    1   10   12                                                  
CONECT   12   11   13                                                       
CONECT   13    8   12   14   15                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18    8   17   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24   27                                             
CONECT   22   21                                                            
CONECT   23   24                                                            
CONECT   24   17   21   23   25                                             
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   21   26   28                                                  
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29   32                                                       
CONECT   31   28   32                                                       
CONECT   32   30   31   33                                                  
CONECT   33   32                                                            
CONECT   34    2   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37    4   35   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41   55                                                  
CONECT   41   40                                                            
CONECT   42   39   43                                                       
CONECT   43   42   44   54                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   49                                                  
CONECT   47   46   48   59                                                  
CONECT   48   47                                                            
CONECT   49   46   50                                                       
CONECT   50   49   51   58                                                  
CONECT   51   50   52                                                       
CONECT   52   51                                                            
CONECT   53   54                                                            
CONECT   54   43   53   55                                                  
CONECT   55   40   54   56                                                  
CONECT   56   55                                                            
CONECT   57   58                                                            
CONECT   58   50   57   59                                                  
CONECT   59   47   58   60                                                  
CONECT   60   59                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  134    0
END

COMPND    HMDB0039542
HETATM    1  C1  UNL     1      -2.966   1.460   2.931  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.173   0.293   2.413  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.979   0.792   1.876  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.020  -0.249   1.957  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.075   0.126   1.266  1.00  0.00           O  
HETATM    6  C4  UNL     1       2.262   0.285   1.903  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.723   1.707   1.682  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.733   1.768   0.565  1.00  0.00           C  
HETATM    9  C7  UNL     1       5.069   1.156   1.021  1.00  0.00           C  
HETATM   10  C8  UNL     1       5.736   2.236   1.793  1.00  0.00           C  
HETATM   11  O3  UNL     1       6.095   2.128   2.948  1.00  0.00           O  
HETATM   12  C9  UNL     1       5.847   0.813  -0.180  1.00  0.00           C  
HETATM   13  C10 UNL     1       6.717   1.958  -0.671  1.00  0.00           C  
HETATM   14  C11 UNL     1       7.758   1.417  -1.667  1.00  0.00           C  
HETATM   15  C12 UNL     1       8.831   0.665  -0.884  1.00  0.00           C  
HETATM   16  C13 UNL     1       9.836   1.670  -0.396  1.00  0.00           C  
HETATM   17  C14 UNL     1       9.410  -0.380  -1.766  1.00  0.00           C  
HETATM   18  C15 UNL     1      10.843  -0.277  -2.046  1.00  0.00           C  
HETATM   19  C16 UNL     1      11.310  -0.009  -3.282  1.00  0.00           C  
HETATM   20  C17 UNL     1      12.762   0.031  -3.258  1.00  0.00           C  
HETATM   21  O4  UNL     1      13.534   0.258  -4.244  1.00  0.00           O  
HETATM   22  O5  UNL     1      13.154  -0.224  -1.955  1.00  0.00           O  
HETATM   23  C18 UNL     1      12.011  -0.476  -1.158  1.00  0.00           C  
HETATM   24  C19 UNL     1       9.065  -1.743  -1.158  1.00  0.00           C  
HETATM   25  C20 UNL     1       8.955  -1.368   0.300  1.00  0.00           C  
HETATM   26  C21 UNL     1       8.155  -0.086   0.278  1.00  0.00           C  
HETATM   27  O6  UNL     1       8.320   0.676   1.399  1.00  0.00           O  
HETATM   28  C22 UNL     1       6.746  -0.380  -0.125  1.00  0.00           C  
HETATM   29  C23 UNL     1       6.097  -1.522   0.586  1.00  0.00           C  
HETATM   30  C24 UNL     1       5.724  -1.082   1.961  1.00  0.00           C  
HETATM   31  C25 UNL     1       4.676  -0.007   1.888  1.00  0.00           C  
HETATM   32  O7  UNL     1       4.472   0.455   3.180  1.00  0.00           O  
HETATM   33  C26 UNL     1       3.367  -0.629   1.439  1.00  0.00           C  
HETATM   34  C27 UNL     1      -0.653  -1.450   1.331  1.00  0.00           C  
HETATM   35  C28 UNL     1      -1.825  -1.038   0.415  1.00  0.00           C  
HETATM   36  O8  UNL     1      -2.207  -2.217  -0.224  1.00  0.00           O  
HETATM   37  C29 UNL     1      -2.884  -0.534   1.383  1.00  0.00           C  
HETATM   38  O9  UNL     1      -3.964   0.037   0.804  1.00  0.00           O  
HETATM   39  C30 UNL     1      -5.162  -0.644   0.908  1.00  0.00           C  
HETATM   40  O10 UNL     1      -5.731  -0.921  -0.329  1.00  0.00           O  
HETATM   41  C31 UNL     1      -7.068  -0.542  -0.421  1.00  0.00           C  
HETATM   42  C32 UNL     1      -7.557  -0.962  -1.793  1.00  0.00           C  
HETATM   43  O11 UNL     1      -8.870  -0.669  -2.046  1.00  0.00           O  
HETATM   44  C33 UNL     1      -9.239   0.643  -1.998  1.00  0.00           C  
HETATM   45  O12 UNL     1     -10.287   0.736  -1.050  1.00  0.00           O  
HETATM   46  C34 UNL     1     -11.072  -0.401  -1.259  1.00  0.00           C  
HETATM   47  C35 UNL     1     -12.112  -0.546  -0.176  1.00  0.00           C  
HETATM   48  O13 UNL     1     -12.845  -1.695  -0.456  1.00  0.00           O  
HETATM   49  C36 UNL     1     -11.694  -0.415  -2.640  1.00  0.00           C  
HETATM   50  O14 UNL     1     -13.078  -0.437  -2.505  1.00  0.00           O  
HETATM   51  C37 UNL     1     -11.285   0.757  -3.469  1.00  0.00           C  
HETATM   52  O15 UNL     1     -12.175   1.815  -3.212  1.00  0.00           O  
HETATM   53  C38 UNL     1      -9.843   1.168  -3.301  1.00  0.00           C  
HETATM   54  O16 UNL     1      -9.057   0.925  -4.401  1.00  0.00           O  
HETATM   55  C39 UNL     1      -7.829  -1.151   0.710  1.00  0.00           C  
HETATM   56  O17 UNL     1      -7.646  -2.535   0.791  1.00  0.00           O  
HETATM   57  C40 UNL     1      -7.408  -0.464   1.991  1.00  0.00           C  
HETATM   58  O18 UNL     1      -7.384  -1.369   3.053  1.00  0.00           O  
HETATM   59  C41 UNL     1      -6.072   0.199   1.793  1.00  0.00           C  
HETATM   60  O19 UNL     1      -6.126   1.520   1.428  1.00  0.00           O  
HETATM   61  H1  UNL     1      -3.619   1.191   3.800  1.00  0.00           H  
HETATM   62  H2  UNL     1      -3.513   1.992   2.123  1.00  0.00           H  
HETATM   63  H3  UNL     1      -2.262   2.234   3.357  1.00  0.00           H  
HETATM   64  H4  UNL     1      -1.862  -0.305   3.315  1.00  0.00           H  
HETATM   65  H5  UNL     1       0.114  -0.430   3.032  1.00  0.00           H  
HETATM   66  H6  UNL     1       2.154   0.101   2.991  1.00  0.00           H  
HETATM   67  H7  UNL     1       1.864   2.357   1.333  1.00  0.00           H  
HETATM   68  H8  UNL     1       3.118   2.208   2.563  1.00  0.00           H  
HETATM   69  H9  UNL     1       3.377   1.329  -0.370  1.00  0.00           H  
HETATM   70  H10 UNL     1       3.935   2.839   0.371  1.00  0.00           H  
HETATM   71  H11 UNL     1       5.923   3.189   1.309  1.00  0.00           H  
HETATM   72  H12 UNL     1       5.134   0.640  -1.054  1.00  0.00           H  
HETATM   73  H13 UNL     1       7.350   2.384   0.146  1.00  0.00           H  
HETATM   74  H14 UNL     1       6.137   2.777  -1.097  1.00  0.00           H  
HETATM   75  H15 UNL     1       8.228   2.304  -2.115  1.00  0.00           H  
HETATM   76  H16 UNL     1       7.242   0.804  -2.399  1.00  0.00           H  
HETATM   77  H17 UNL     1      10.284   1.432   0.567  1.00  0.00           H  
HETATM   78  H18 UNL     1       9.308   2.663  -0.301  1.00  0.00           H  
HETATM   79  H19 UNL     1      10.603   1.805  -1.159  1.00  0.00           H  
HETATM   80  H20 UNL     1       8.855  -0.390  -2.755  1.00  0.00           H  
HETATM   81  H21 UNL     1      10.743   0.155  -4.172  1.00  0.00           H  
HETATM   82  H22 UNL     1      12.047   0.189  -0.285  1.00  0.00           H  
HETATM   83  H23 UNL     1      12.025  -1.557  -0.796  1.00  0.00           H  
HETATM   84  H24 UNL     1       9.955  -2.394  -1.332  1.00  0.00           H  
HETATM   85  H25 UNL     1       8.177  -2.190  -1.594  1.00  0.00           H  
HETATM   86  H26 UNL     1      10.002  -1.120   0.630  1.00  0.00           H  
HETATM   87  H27 UNL     1       8.591  -2.142   0.962  1.00  0.00           H  
HETATM   88  H28 UNL     1       9.133   0.393   1.885  1.00  0.00           H  
HETATM   89  H29 UNL     1       6.839  -0.741  -1.202  1.00  0.00           H  
HETATM   90  H30 UNL     1       6.643  -2.469   0.542  1.00  0.00           H  
HETATM   91  H31 UNL     1       5.133  -1.714   0.041  1.00  0.00           H  
HETATM   92  H32 UNL     1       6.586  -0.799   2.598  1.00  0.00           H  
HETATM   93  H33 UNL     1       5.244  -1.958   2.476  1.00  0.00           H  
HETATM   94  H34 UNL     1       5.121   0.091   3.819  1.00  0.00           H  
HETATM   95  H35 UNL     1       3.329  -1.628   1.915  1.00  0.00           H  
HETATM   96  H36 UNL     1       3.383  -0.723   0.331  1.00  0.00           H  
HETATM   97  H37 UNL     1       0.043  -2.007   0.673  1.00  0.00           H  
HETATM   98  H38 UNL     1      -1.035  -2.188   2.076  1.00  0.00           H  
HETATM   99  H39 UNL     1      -1.429  -0.262  -0.239  1.00  0.00           H  
HETATM  100  H40 UNL     1      -2.315  -2.101  -1.191  1.00  0.00           H  
HETATM  101  H41 UNL     1      -3.229  -1.484   1.894  1.00  0.00           H  
HETATM  102  H42 UNL     1      -5.074  -1.604   1.449  1.00  0.00           H  
HETATM  103  H43 UNL     1      -7.196   0.549  -0.371  1.00  0.00           H  
HETATM  104  H44 UNL     1      -7.404  -2.047  -1.884  1.00  0.00           H  
HETATM  105  H45 UNL     1      -6.859  -0.492  -2.537  1.00  0.00           H  
HETATM  106  H46 UNL     1      -8.413   1.340  -1.756  1.00  0.00           H  
HETATM  107  H47 UNL     1     -10.448  -1.334  -1.195  1.00  0.00           H  
HETATM  108  H48 UNL     1     -11.539  -0.750   0.773  1.00  0.00           H  
HETATM  109  H49 UNL     1     -12.746   0.360  -0.075  1.00  0.00           H  
HETATM  110  H50 UNL     1     -13.730  -1.714  -0.008  1.00  0.00           H  
HETATM  111  H51 UNL     1     -11.410  -1.336  -3.223  1.00  0.00           H  
HETATM  112  H52 UNL     1     -13.538  -0.534  -3.366  1.00  0.00           H  
HETATM  113  H53 UNL     1     -11.427   0.489  -4.548  1.00  0.00           H  
HETATM  114  H54 UNL     1     -11.867   2.404  -2.501  1.00  0.00           H  
HETATM  115  H55 UNL     1      -9.866   2.292  -3.165  1.00  0.00           H  
HETATM  116  H56 UNL     1      -8.581   1.721  -4.740  1.00  0.00           H  
HETATM  117  H57 UNL     1      -8.929  -1.008   0.616  1.00  0.00           H  
HETATM  118  H58 UNL     1      -8.014  -2.898  -0.078  1.00  0.00           H  
HETATM  119  H59 UNL     1      -8.135   0.349   2.217  1.00  0.00           H  
HETATM  120  H60 UNL     1      -7.761  -2.239   2.826  1.00  0.00           H  
HETATM  121  H61 UNL     1      -5.552   0.179   2.802  1.00  0.00           H  
HETATM  122  H62 UNL     1      -5.938   2.137   2.155  1.00  0.00           H  
CONECT    1    2   61   62   63
CONECT    2    3   37   64
CONECT    3    4
CONECT    4    5   34   65
CONECT    5    6
CONECT    6    7   33   66
CONECT    7    8   67   68
CONECT    8    9   69   70
CONECT    9   10   12   31
CONECT   10   11   11   71
CONECT   12   13   28   72
CONECT   13   14   73   74
CONECT   14   15   75   76
CONECT   15   16   17   26
CONECT   16   77   78   79
CONECT   17   18   24   80
CONECT   18   19   19   23
CONECT   19   20   81
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   82   83
CONECT   24   25   84   85
CONECT   25   26   86   87
CONECT   26   27   28
CONECT   27   88
CONECT   28   29   89
CONECT   29   30   90   91
CONECT   30   31   92   93
CONECT   31   32   33
CONECT   32   94
CONECT   33   95   96
CONECT   34   35   97   98
CONECT   35   36   37   99
CONECT   36  100
CONECT   37   38  101
CONECT   38   39
CONECT   39   40   59  102
CONECT   40   41
CONECT   41   42   55  103
CONECT   42   43  104  105
CONECT   43   44
CONECT   44   45   53  106
CONECT   45   46
CONECT   46   47   49  107
CONECT   47   48  108  109
CONECT   48  110
CONECT   49   50   51  111
CONECT   50  112
CONECT   51   52   53  113
CONECT   52  114
CONECT   53   54  115
CONECT   54  116
CONECT   55   56   57  117
CONECT   56  118
CONECT   57   58   59  119
CONECT   58  120
CONECT   59   60  121
CONECT   60  122
END

HMDB0039542
     RDKit          3D
Olitoriusin
122129  0  0  0  0  0  0  0  0999 V2000
   -2.9660    1.4603    2.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1731    0.2930    2.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9785    0.7918    1.8758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0196   -0.2486    1.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745    0.1256    1.2665 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2621    0.2855    1.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7227    1.7075    1.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7330    1.7677    0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0691    1.1560    1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7365    2.2356    1.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0951    2.1278    2.9475 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8471    0.8126   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7169    1.9583   -0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7582    1.4174   -1.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8309    0.6648   -0.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8357    1.6702   -0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4102   -0.3797   -1.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8431   -0.2774   -2.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3102   -0.0094   -3.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7616    0.0311   -3.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5344    0.2578   -4.2441 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1542   -0.2240   -1.9555 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0106   -0.4762   -1.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0648   -1.7430   -1.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9546   -1.3684    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1552   -0.0859    0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3204    0.6765    1.3988 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7456   -0.3804   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0965   -1.5216    0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7239   -1.0816    1.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6762   -0.0069    1.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4723    0.4554    3.1803 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670   -0.6292    1.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6531   -1.4498    1.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8251   -1.0378    0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2070   -2.2166   -0.2239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8844   -0.5342    1.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9641    0.0366    0.8043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1617   -0.6436    0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7311   -0.9211   -0.3295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0678   -0.5418   -0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5569   -0.9615   -1.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8698   -0.6694   -2.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2387    0.6434   -1.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2869    0.7365   -1.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0724   -0.4009   -1.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1124   -0.5461   -0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8449   -1.6951   -0.4564 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6940   -0.4155   -2.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0781   -0.4375   -2.5047 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2850    0.7572   -3.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1748    1.8146   -3.2115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8432    1.1680   -3.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0569    0.9253   -4.4006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8285   -1.1509    0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6464   -2.5348    0.7909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4082   -0.4636    1.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3844   -1.3691    3.0529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0718    0.1988    1.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1261    1.5196    1.4281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6186    1.1914    3.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5130    1.9920    2.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2618    2.2343    3.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8617   -0.3050    3.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144   -0.4303    3.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538    0.1009    2.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8642    2.3568    1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182    2.2081    2.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3772    1.3287   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9346    2.8389    0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9226    3.1887    1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1337    0.6400   -1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3500    2.3838    0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    2.7773   -1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2277    2.3044   -2.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2423    0.8044   -2.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2835    1.4315    0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3076    2.6632   -0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6028    1.8047   -1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8549   -0.3904   -2.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7425    0.1551   -4.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0472    0.1894   -0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0247   -1.5569   -0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9547   -2.3940   -1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1769   -2.1898   -1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0022   -1.1197    0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5913   -2.1424    0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1329    0.3927    1.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8391   -0.7405   -1.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6430   -2.4688    0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1328   -1.7145    0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -0.7990    2.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2440   -1.9583    2.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1213    0.0914    3.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3293   -1.6283    1.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3829   -0.7229    0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430   -2.0069    0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0353   -2.1882    2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2623   -0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3147   -2.1008   -1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2291   -1.4836    1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0735   -1.6045    1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1955    0.5486   -0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4041   -2.0471   -1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8587   -0.4923   -2.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4131    1.3398   -1.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4480   -1.3338   -1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5387   -0.7500    0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7464    0.3601   -0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7301   -1.7142   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4098   -1.3363   -3.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5385   -0.5339   -3.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4272    0.4886   -4.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8666    2.4038   -2.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8656    2.2918   -3.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5810    1.7209   -4.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9288   -1.0084    0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0144   -2.8975   -0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1349    0.3492    2.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7611   -2.2391    2.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5522    0.1792    2.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9383    2.1367    2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 17 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
  4 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 46 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 41 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 37  2  1  0
 59 39  1  0
 33  6  1  0
 53 44  1  0
 31  9  1  0
 28 12  1  0
 26 15  1  0
 23 18  1  0
  1 61  1  0
  1 62  1  0
  1 63  1  0
  2 64  1  0
  4 65  1  0
  6 66  1  0
  7 67  1  0
  7 68  1  0
  8 69  1  0
  8 70  1  0
 10 71  1  0
 12 72  1  0
 13 73  1  0
 13 74  1  0
 14 75  1  0
 14 76  1  0
 16 77  1  0
 16 78  1  0
 16 79  1  0
 17 80  1  0
 19 81  1  0
 23 82  1  0
 23 83  1  0
 24 84  1  0
 24 85  1  0
 25 86  1  0
 25 87  1  0
 27 88  1  0
 28 89  1  0
 29 90  1  0
 29 91  1  0
 30 92  1  0
 30 93  1  0
 32 94  1  0
 33 95  1  0
 33 96  1  0
 34 97  1  0
 34 98  1  0
 35 99  1  0
 36100  1  0
 37101  1  0
 39102  1  0
 41103  1  0
 42104  1  0
 42105  1  0
 44106  1  0
 46107  1  0
 47108  1  0
 47109  1  0
 48110  1  0
 49111  1  0
 50112  1  0
 51113  1  0
 52114  1  0
 53115  1  0
 54116  1  0
 55117  1  0
 56118  1  0
 57119  1  0
 58120  1  0
 59121  1  0
 60122  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₁H₆₂O₁₉

Average Molecular Weight

858.9196

Monoisotopic Molecular Weight

858.388529802

IUPAC Name

7,11-dihydroxy-5-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde

Traditional Name

7,11-dihydroxy-5-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde

CAS Registry Number

125708-07-8

SMILES

CC1OC(CC(O)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC1CCC2(C=O)C3CCC4(C)C(CCC4(O)C3CCC2(O)C1)C1=CC(=O)OC1

InChI Identifier

InChI=1S/C41H62O19/c1-18-35(60-37-34(51)32(49)30(47)26(59-37)16-55-36-33(50)31(48)29(46)25(14-42)58-36)24(44)12-28(56-18)57-20-3-8-39(17-43)22-4-7-38(2)21(19-11-27(45)54-15-19)6-10-41(38,53)23(22)5-9-40(39,52)13-20/h11,17-18,20-26,28-37,42,44,46-53H,3-10,12-16H2,1-2H3

InChI Key

NJSLEWLDVLXNKW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Cardenolide glycosides and derivatives

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039542)

Biofluid or Excreta

Urine (HMDB: HMDB0039542)

Tissue substructure

Hepatic tissue (HMDB: HMDB0039542)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039542)

Source

Endogenous

Endogenous (HMDB: HMDB0039542)

Plant

Plant (HMDB: HMDB0039542)

Animal

Animal (HMDB: HMDB0039542)

Exogenous

Food

Food (HMDB: HMDB0039542)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0039542)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0039542)

Cellular process

Cell signaling (HMDB: HMDB0039542)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0039542)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0039542)

Nutrient

Nutrient (HMDB: HMDB0039542)

Molecular messenger

Signaling molecule (HMDB: HMDB0039542)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039542)

Emulsifier (HMDB: HMDB0039542)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	185 - 188 °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	1.4 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-2.5	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	7.18	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	301.05 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	200.1 m³·mol⁻¹	ChemAxon
Polarizability	89.65 Å³	ChemAxon
Number of Rings	8	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
DeepCCS	[M+H]+	270.152	30932474
DeepCCS	[M-H]-	268.327	30932474
DeepCCS	[M-2H]-	302.036	30932474
DeepCCS	[M+Na]+	275.81	30932474
AllCCS	[M+H]+	272.6	32859911
AllCCS	[M+H-H2O]+	273.1	32859911
AllCCS	[M+NH4]+	272.2	32859911
AllCCS	[M+Na]+	272.1	32859911
AllCCS	[M-H]-	263.4	32859911
AllCCS	[M+Na-2H]-	268.4	32859911
AllCCS	[M+HCOO]-	274.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Olitoriusin	CC1OC(CC(O)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC1CCC2(C=O)C3CCC4(C)C(CCC4(O)C3CCC2(O)C1)C1=CC(=O)OC1	4442.1	Standard polar	33892256
Olitoriusin	CC1OC(CC(O)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC1CCC2(C=O)C3CCC4(C)C(CCC4(O)C3CCC2(O)C1)C1=CC(=O)OC1	5691.6	Standard non polar	33892256
Olitoriusin	CC1OC(CC(O)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC1CCC2(C=O)C3CCC4(C)C(CCC4(O)C3CCC2(O)C1)C1=CC(=O)OC1	6941.1	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olitoriusin 10V, Positive-QTOF	splash10-05to-0004251290-eee6ade447c1b3166d19	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olitoriusin 20V, Positive-QTOF	splash10-05n0-0308692020-3e7202580269adcc364c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olitoriusin 40V, Positive-QTOF	splash10-07br-1606790010-fe7ad474f0c75c661424	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olitoriusin 10V, Negative-QTOF	splash10-07er-1313141090-ca66c1029c13a6bb7dd2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olitoriusin 20V, Negative-QTOF	splash10-0hl9-3606970030-0b50237ff443a536e75a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olitoriusin 40V, Negative-QTOF	splash10-0fc0-1106900000-e57d4430f61fe5efcf8c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olitoriusin 10V, Positive-QTOF	splash10-014i-0002190040-1cfe974078cf5caf77d3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olitoriusin 20V, Positive-QTOF	splash10-066s-0502590040-1b0b40c0ca3313fc89b7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olitoriusin 40V, Positive-QTOF	splash10-05nb-1920110110-f4b873a4540c369a1fe2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olitoriusin 10V, Negative-QTOF	splash10-0a4i-0000010090-7e27e08b8ec3b09e740e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olitoriusin 20V, Negative-QTOF	splash10-0a4i-4101152390-444afdd17cfd5b1ab318	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olitoriusin 40V, Negative-QTOF	splash10-003r-2900230000-1fdae834f0f4a1cb667c	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
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

FDB019161

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14562772

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 Olitoriusin (HMDB0039542)

MOL for HMDB0039542 (Olitoriusin)

3D MOL for HMDB0039542 (Olitoriusin)

3D SDF for HMDB0039542 (Olitoriusin)

3D-SDF for HMDB0039542 (Olitoriusin)

PDB for HMDB0039542 (Olitoriusin)

3D PDB for HMDB0039542 (Olitoriusin)

SMILES for HMDB0039542 (Olitoriusin)

INCHI for HMDB0039542 (Olitoriusin)

Structure for HMDB0039542 (Olitoriusin)

3D Structure for HMDB0039542 (Olitoriusin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra