Hmdb loader

Showing metabocard for Acutissimin B (HMDB0302894)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 21:32:32 UTC
Update Date2021-09-23 21:32:34 UTC
HMDB IDHMDB0302894
Secondary Accession NumbersNone
Metabolite Identification
Common NameAcutissimin B
Description Acutissimin b is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Acutissimin b can be found in guava, which makes acutissimin b a potential biomarker for the consumption of this food product.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302894 (Acutissimin B)


  Mrv0541 02241212582D          

 88 99  0  0  0  0            999 V2000
   -5.1120    2.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9370    2.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3495    1.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9370    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1120    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6995    1.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0882    1.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8507    2.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757    2.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8507    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4382    1.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3495    3.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1745    1.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9646    3.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0882    3.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4382    3.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1120    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1120   -0.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757   -0.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9370    0.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8507    0.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9223   -5.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6368   -5.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6368   -6.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9223   -6.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2079   -6.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2079   -5.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3513   -5.0973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3513   -6.7473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9223   -7.5723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4934   -6.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7789   -6.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4934   -7.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7789   -7.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0645   -7.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0645   -6.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2079   -7.9848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7789   -8.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500   -7.9848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2373   -4.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1857   -2.9464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9223   -4.2723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8084   -5.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5523   -5.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1034   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178   -1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1034   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6111   -1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6111   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3256   -0.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3256   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0400   -1.3259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0400   -0.5009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7545   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4690    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7545    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4690   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1834   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1834    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5323   -0.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1034   -2.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7545   -1.7384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8979   -0.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8979    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757   -1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9612   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2468   -1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3902   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1046   -1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8305   -3.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3722   -3.1219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132    1.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500   -6.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6355   -5.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500   -5.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6355   -6.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210   -6.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210   -5.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5323   -1.7384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2066   -5.0973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2066   -6.7473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6355   -7.5723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500   -4.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0217   -4.3253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1198   -2.4529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  9  7  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  1 15  1  0  0  0  0
  9 16  1  0  0  0  0
  8 17  1  0  0  0  0
 10 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 18 23  2  0  0  0  0
 24 25  1  0  0  0  0
 24 29  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 34 33  1  0  0  0  0
 33 35  2  0  0  0  0
 34 38  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
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 29 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 34 45  1  0  0  0  0
 45 73  1  0  0  0  0
 45 46  2  0  0  0  0
 47 48  2  0  0  0  0
 47 52  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 53 52  1  0  0  0  0
 52 51  2  0  0  0  0
 51 54  1  0  0  0  0
 53 56  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  6  0  0  0
 59 57  2  0  0  0  0
 57 60  1  0  0  0  0
 58 59  1  0  0  0  0
 58 62  2  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 48 63  1  0  0  0  0
 49 82  1  1  0  0  0
 50 64  1  0  0  0  0
 55 65  1  1  0  0  0
 61 66  1  0  0  0  0
 62 67  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 82  1  0  0  0  0
 68 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 43  1  0  0  0  0
 68 21  1  0  0  0  0
 69 73  1  0  0  0  0
 70 74  1  0  0  0  0
 72 20  1  0  0  0  0
 12 75  1  0  0  0  0
 78 76  1  0  0  0  0
 76 79  2  0  0  0  0
 77 78  2  0  0  0  0
 77 81  1  0  0  0  0
 77 82  1  0  0  0  0
 79 80  1  0  0  0  0
 79 85  1  0  0  0  0
 80 81  2  0  0  0  0
 80 84  1  0  0  0  0
 81 83  1  0  0  0  0
 38 76  1  0  0  0  0
 78 86  1  0  0  0  0
 86 87  2  0  0  0  0
 86 74  1  0  0  0  0
 82 88  1  6  0  0  0
M  END
Download

3D MOL for HMDB0302894 (Acutissimin B)

HMDB0302894
     RDKit          3D
Acutissimin B
125136  0  0  0  0  0  0  0  0999 V2000
   -6.1564   -2.1214   -0.9905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8525   -1.9832   -0.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0450   -1.6656   -1.8643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6550   -0.5888   -2.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6819    0.3685   -1.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0628    1.6666   -1.8239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8468    2.5910   -2.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9369    2.7802   -3.7352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7315    3.5430   -1.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1069    3.3331   -1.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0786    4.1241   -1.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4266    3.8902   -1.7534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7177    5.1294   -0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7525    5.9145   -0.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3964    5.3590   -0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1744    6.4065    0.5623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3657    4.5704   -0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0091    5.0300   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8142    6.3745   -0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7864    7.1524   -1.4603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6109    6.9971   -0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4755    8.3220   -0.9753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669    6.2857    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6058    6.9814    0.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7776    4.9987    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0179    4.2675    0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1553    2.8880    0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9352    2.6009    1.7209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5088    1.8860    0.1167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0666    0.6125   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2062   -0.2752   -0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7917   -1.5387   -0.6878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6729   -2.7133   -1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457   -2.8279   -2.4444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0767   -4.0383   -0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5331   -5.1891   -1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848   -6.4731   -0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1961   -7.5534   -1.4915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6362   -6.5952    0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9006   -7.8989    0.6674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2174   -5.5174    0.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0498   -5.7846    1.8960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9273   -4.2220    0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6465   -3.1743    1.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5099   -2.2188    0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1562   -1.3668    1.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9793   -1.4252    2.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6590   -0.5392    3.7028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1237   -2.3691    3.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9491   -2.4279    4.6992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4722   -3.2225    2.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6050   -4.1706    3.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2596    0.3612   -0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4960    1.3910   -1.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0894    2.6930   -1.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5587    3.2268   -2.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5508    2.9362    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3802    4.1471    0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9532    4.3470    2.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8384    5.4908    2.7781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7423    3.3516    2.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3331    3.5561    3.8530 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9098    2.1724    1.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6817    1.1556    2.5322 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236    1.9909    0.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3932    0.5550    0.2344 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6890    0.0284   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5684    0.7026   -0.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887    1.8151   -1.4504 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8188    0.1170   -1.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2238   -1.0584   -0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3935   -1.7165    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1485   -1.1633    0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3785   -1.9106    1.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   -3.0033    0.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2779   -3.2006    0.9418 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6997   -3.1201    2.2872 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1551   -2.3852    0.0541 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3051   -3.1329   -0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905   -3.2201    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5915   -3.9072   -0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5072   -4.5325   -1.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6102   -5.2187   -1.9670 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3274   -4.4592   -2.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2856   -5.1021   -3.4352 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2429   -3.7649   -1.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4645   -1.6344   -0.9266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0932   -1.0269   -3.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4521    0.0856   -3.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7106    0.2516   -2.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4528    2.5756   -2.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1335    4.4964   -1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5086    6.6705    0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3602    6.7389    0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6184    8.0874   -1.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6567    8.8466   -0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538    7.9053   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8849    0.1007    0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0284    0.0194    0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8525   -5.0458   -2.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773   -7.3842   -2.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4558   -8.6590    0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2114   -6.7162    2.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8795   -0.5978    1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2707    0.1290    3.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3673   -3.0402    5.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4210   -4.2782    4.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3303   -0.5879   -1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3675    6.3176    2.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1927    4.4362    4.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1039    1.2954    3.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0057   -0.0107    1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079    2.5907   -1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4702    0.6530   -1.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4874   -1.7398    1.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3766   -3.0744    1.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3581   -3.8302    0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4947   -4.2827    0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8289   -2.1940    2.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6157   -1.5909    0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5936   -2.7413    1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5045   -3.9440    0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4736   -5.2765   -1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4805   -5.1026   -4.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3595   -3.7571   -2.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  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  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  2  0
 51 52  1  0
 30 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 59 61  2  0
 61 62  1  0
 61 63  1  0
 63 64  1  0
 63 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 68 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 72 75  1  0
 75 76  1  0
 76 77  1  0
 76 78  1  0
 78 79  1  0
 79 80  2  0
 80 81  1  0
 81 82  2  0
 82 83  1  0
 82 84  1  0
 84 85  1  0
 84 86  2  0
 78 87  1  0
 45  2  1  0
 66 53  1  0
 73 67  1  0
 86 79  1  0
 31  5  1  0
 43 35  1  0
 51 44  1  0
 65 57  1  0
 87 71  1  0
 17  9  1  0
 26 18  1  0
 58 25  1  0
  4 88  1  0
  4 89  1  0
  5 90  1  0
 10 91  1  0
 12 92  1  0
 14 93  1  0
 16 94  1  0
 20 95  1  0
 22 96  1  0
 24 97  1  0
 30 98  1  0
 31 99  1  0
 36100  1  0
 38101  1  0
 40102  1  0
 42103  1  0
 46104  1  0
 48105  1  0
 50106  1  0
 52107  1  0
 53108  1  0
 60109  1  0
 62110  1  0
 64111  1  0
 66112  1  1
 69113  1  0
 70114  1  0
 74115  1  0
 75116  1  0
 75117  1  0
 76118  1  6
 77119  1  0
 78120  1  1
 80121  1  0
 81122  1  0
 83123  1  0
 85124  1  0
 86125  1  0
M  END
Download

3D SDF for HMDB0302894 (Acutissimin B)


  Mrv0541 02241212582D          

 88 99  0  0  0  0            999 V2000
   -5.1120    2.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9370    2.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3495    1.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9370    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1120    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6995    1.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0882    1.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8507    2.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757    2.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8507    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4382    1.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3495    3.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1745    1.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9646    3.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0882    3.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4382    3.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1120    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1120   -0.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757   -0.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9370    0.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8507    0.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9223   -5.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6368   -5.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6368   -6.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9223   -6.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2079   -6.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2079   -5.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3513   -5.0973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3513   -6.7473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9223   -7.5723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4934   -6.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7789   -6.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4934   -7.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7789   -7.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0645   -7.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0645   -6.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2079   -7.9848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7789   -8.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500   -7.9848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2373   -4.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1857   -2.9464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9223   -4.2723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8084   -5.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5523   -5.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1034   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178   -1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1034   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6111   -1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6111   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3256   -0.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3256   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0400   -1.3259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0400   -0.5009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7545   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4690    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7545    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4690   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1834   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1834    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5323   -0.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1034   -2.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7545   -1.7384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8979   -0.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8979    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757   -1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9612   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2468   -1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3902   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1046   -1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8305   -3.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3722   -3.1219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132    1.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500   -6.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6355   -5.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500   -5.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6355   -6.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210   -6.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210   -5.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5323   -1.7384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2066   -5.0973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2066   -6.7473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6355   -7.5723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500   -4.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0217   -4.3253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1198   -2.4529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  9  7  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  1 15  1  0  0  0  0
  9 16  1  0  0  0  0
  8 17  1  0  0  0  0
 10 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 18 23  2  0  0  0  0
 24 25  1  0  0  0  0
 24 29  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 34 33  1  0  0  0  0
 33 35  2  0  0  0  0
 34 38  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
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 29 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 34 45  1  0  0  0  0
 45 73  1  0  0  0  0
 45 46  2  0  0  0  0
 47 48  2  0  0  0  0
 47 52  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 53 52  1  0  0  0  0
 52 51  2  0  0  0  0
 51 54  1  0  0  0  0
 53 56  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  6  0  0  0
 59 57  2  0  0  0  0
 57 60  1  0  0  0  0
 58 59  1  0  0  0  0
 58 62  2  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 48 63  1  0  0  0  0
 49 82  1  1  0  0  0
 50 64  1  0  0  0  0
 55 65  1  1  0  0  0
 61 66  1  0  0  0  0
 62 67  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 82  1  0  0  0  0
 68 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 43  1  0  0  0  0
 68 21  1  0  0  0  0
 69 73  1  0  0  0  0
 70 74  1  0  0  0  0
 72 20  1  0  0  0  0
 12 75  1  0  0  0  0
 78 76  1  0  0  0  0
 76 79  2  0  0  0  0
 77 78  2  0  0  0  0
 77 81  1  0  0  0  0
 77 82  1  0  0  0  0
 79 80  1  0  0  0  0
 79 85  1  0  0  0  0
 80 81  2  0  0  0  0
 80 84  1  0  0  0  0
 81 83  1  0  0  0  0
 38 76  1  0  0  0  0
 78 86  1  0  0  0  0
 86 87  2  0  0  0  0
 86 74  1  0  0  0  0
 82 88  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0302894

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]1(C2OC(=O)C3=C1C(O)=C(O)C(O)=C3C1=C3C(=C(O)C(O)=C1O)C1=C(O)C(O)=C(O)C=C1C(=O)OC1COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC1C2OC3=O)C1=C(O)C2=C(O[C@@H]([C@@H](O)C2)C2=CC=C(O)C(O)=C2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C56H38O31/c57-15-2-1-10(3-16(15)58)48-21(63)4-11-22(83-48)8-17(59)27(35(11)64)32-31-34-30(44(73)47(76)45(31)74)29-33-28(42(71)46(75)43(29)72)26-14(7-20(62)38(67)41(26)70)53(78)84-23-9-82-52(77)12-5-18(60)36(65)39(68)24(12)25-13(6-19(61)37(66)40(25)69)54(79)85-49(23)51(87-56(33)81)50(32)86-55(34)80/h1-3,5-8,21,23,32,48-51,57-76H,4,9H2/t21-,23?,32-,48+,49?,50?,51?/m0/s1

> <INCHI_KEY>
IGVSILAHFPDUTO-BSBPBZKASA-N

> <FORMULA>
C56H38O31

> <MOLECULAR_WEIGHT>
1206.8823

> <EXACT_MASS>
1206.139704498

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
110.92252770259657

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
20

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(46R)-46-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl]-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1³⁸,⁴².0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁴⁵.0³⁴,³⁹]hexatetraconta-5(10),6,8,11,13,15,23,25,27,29,31,33(45),34,36,38-pentadecaene-4,17,22,40,44-pentone

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
4.265567724333334

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.575686036275114

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.152492445259526

> <JCHEM_PKA_STRONGEST_BASIC>
-6.176142609825296

> <JCHEM_POLAR_SURFACE_AREA>
545.3300000000002

> <JCHEM_REFRACTIVITY>
283.98729999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(46R)-46-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl]-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1³⁸,⁴².0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁴⁵.0³⁴,³⁹]hexatetraconta-5(10),6,8,11,13,15,23,25,27,29,31,33(45),34,36,38-pentadecaene-4,17,22,40,44-pentone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0302894 (Acutissimin B)

HMDB0302894
     RDKit          3D
Acutissimin B
125136  0  0  0  0  0  0  0  0999 V2000
   -6.1564   -2.1214   -0.9905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8525   -1.9832   -0.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0450   -1.6656   -1.8643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6550   -0.5888   -2.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6819    0.3685   -1.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0628    1.6666   -1.8239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8468    2.5910   -2.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9369    2.7802   -3.7352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7315    3.5430   -1.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1069    3.3331   -1.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0786    4.1241   -1.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4266    3.8902   -1.7534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7177    5.1294   -0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7525    5.9145   -0.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3964    5.3590   -0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1744    6.4065    0.5623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3657    4.5704   -0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0091    5.0300   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8142    6.3745   -0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7864    7.1524   -1.4603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6109    6.9971   -0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4755    8.3220   -0.9753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669    6.2857    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6058    6.9814    0.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7776    4.9987    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0179    4.2675    0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1553    2.8880    0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9352    2.6009    1.7209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5088    1.8860    0.1167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0666    0.6125   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2062   -0.2752   -0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7917   -1.5387   -0.6878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6729   -2.7133   -1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457   -2.8279   -2.4444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0767   -4.0383   -0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5331   -5.1891   -1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848   -6.4731   -0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1961   -7.5534   -1.4915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6362   -6.5952    0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9006   -7.8989    0.6674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2174   -5.5174    0.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0498   -5.7846    1.8960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9273   -4.2220    0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6465   -3.1743    1.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5099   -2.2188    0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1562   -1.3668    1.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9793   -1.4252    2.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6590   -0.5392    3.7028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1237   -2.3691    3.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9491   -2.4279    4.6992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4722   -3.2225    2.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6050   -4.1706    3.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2596    0.3612   -0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4960    1.3910   -1.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0894    2.6930   -1.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5587    3.2268   -2.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5508    2.9362    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3802    4.1471    0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9532    4.3470    2.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8384    5.4908    2.7781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7423    3.3516    2.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3331    3.5561    3.8530 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9098    2.1724    1.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6817    1.1556    2.5322 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236    1.9909    0.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3932    0.5550    0.2344 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6890    0.0284   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5684    0.7026   -0.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887    1.8151   -1.4504 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8188    0.1170   -1.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2238   -1.0584   -0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3935   -1.7165    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1485   -1.1633    0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3785   -1.9106    1.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   -3.0033    0.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2779   -3.2006    0.9418 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6997   -3.1201    2.2872 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1551   -2.3852    0.0541 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3051   -3.1329   -0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905   -3.2201    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5915   -3.9072   -0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5072   -4.5325   -1.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6102   -5.2187   -1.9670 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3274   -4.4592   -2.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2856   -5.1021   -3.4352 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2429   -3.7649   -1.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4645   -1.6344   -0.9266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0932   -1.0269   -3.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4521    0.0856   -3.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7106    0.2516   -2.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4528    2.5756   -2.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1335    4.4964   -1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5086    6.6705    0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3602    6.7389    0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6184    8.0874   -1.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6567    8.8466   -0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538    7.9053   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8849    0.1007    0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0284    0.0194    0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8525   -5.0458   -2.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773   -7.3842   -2.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4558   -8.6590    0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2114   -6.7162    2.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8795   -0.5978    1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2707    0.1290    3.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3673   -3.0402    5.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4210   -4.2782    4.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3303   -0.5879   -1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3675    6.3176    2.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1927    4.4362    4.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1039    1.2954    3.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0057   -0.0107    1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079    2.5907   -1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4702    0.6530   -1.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4874   -1.7398    1.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3766   -3.0744    1.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3581   -3.8302    0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4947   -4.2827    0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8289   -2.1940    2.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6157   -1.5909    0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5936   -2.7413    1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5045   -3.9440    0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4736   -5.2765   -1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4805   -5.1026   -4.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3595   -3.7571   -2.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  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  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  2  0
 51 52  1  0
 30 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 59 61  2  0
 61 62  1  0
 61 63  1  0
 63 64  1  0
 63 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 68 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 72 75  1  0
 75 76  1  0
 76 77  1  0
 76 78  1  0
 78 79  1  0
 79 80  2  0
 80 81  1  0
 81 82  2  0
 82 83  1  0
 82 84  1  0
 84 85  1  0
 84 86  2  0
 78 87  1  0
 45  2  1  0
 66 53  1  0
 73 67  1  0
 86 79  1  0
 31  5  1  0
 43 35  1  0
 51 44  1  0
 65 57  1  0
 87 71  1  0
 17  9  1  0
 26 18  1  0
 58 25  1  0
  4 88  1  0
  4 89  1  0
  5 90  1  0
 10 91  1  0
 12 92  1  0
 14 93  1  0
 16 94  1  0
 20 95  1  0
 22 96  1  0
 24 97  1  0
 30 98  1  0
 31 99  1  0
 36100  1  0
 38101  1  0
 40102  1  0
 42103  1  0
 46104  1  0
 48105  1  0
 50106  1  0
 52107  1  0
 53108  1  0
 60109  1  0
 62110  1  0
 64111  1  0
 66112  1  1
 69113  1  0
 70114  1  0
 74115  1  0
 75116  1  0
 75117  1  0
 76118  1  6
 77119  1  0
 78120  1  1
 80121  1  0
 81122  1  0
 83123  1  0
 85124  1  0
 86125  1  0
M  END
Download

PDB for HMDB0302894 (Acutissimin B)

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      -9.542   4.647   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.082   4.647   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.852   3.314   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.082   1.980   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.542   1.980   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.772   3.314   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.631   3.314   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.321   4.647   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.861   4.647   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.861   1.980   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.321   1.980   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.551   3.314   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0     -11.852   5.981   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0     -13.392   3.314   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -9.267   6.146   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -7.631   5.981   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -4.551   5.981   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -6.861   0.440   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.542   0.440   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -9.542  -1.100   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -6.861  -1.100   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0     -11.082   0.440   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -5.321   0.440   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -11.055  -9.515   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -12.389 -10.285   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -12.389 -11.825   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -11.055 -12.595   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.721 -11.825   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.721 -10.285   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -13.722  -9.515   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -13.722 -12.595   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0     -11.055 -14.135   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -8.388 -12.595   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.054 -11.825   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.388 -14.135   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.054 -14.905   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.720 -14.135   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.720 -12.595   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -9.721 -14.905   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -7.054 -16.445   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -4.387 -14.905   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -9.776  -7.975   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -9.680  -5.500   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -11.055  -7.975   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -7.109 -10.285   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -8.498 -10.285   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -0.193  -0.165   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.527  -0.935   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.527  -2.475   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.193  -3.245   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.141  -2.475   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.141  -0.935   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       2.474  -0.165   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       2.474  -3.245   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       3.808  -2.475   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       3.808  -0.935   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       5.142  -0.165   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       6.475   2.145   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       5.142   1.375   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       6.475  -0.935   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       7.809  -0.165   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       7.809   1.375   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -2.860  -0.165   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -0.193  -4.785   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       5.142  -3.245   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       9.143  -0.935   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       9.143   2.145   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      -6.861  -2.475   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -5.528  -3.245   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -4.194  -2.475   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -8.195  -3.245   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -9.529  -2.475   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      -7.150  -5.995   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      -4.428  -5.828   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      -3.011   3.314   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      -4.387 -11.825   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -3.053  -9.515   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      -4.387 -10.285   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      -3.053 -12.595   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      -1.719 -11.825   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      -1.719 -10.285   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      -2.860  -3.245   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      -0.386  -9.515   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      -0.386 -12.595   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      -3.053 -14.135   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0      -4.387  -8.030   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0      -5.641  -8.074   0.000  0.00  0.00           O+0
HETATM   88  H   UNK     0      -2.090  -4.579   0.000  0.00  0.00           H+0
CONECT    1    2    6   15                                                  
CONECT    2    1    3   13                                                  
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   19                                                  
CONECT    6    1    5    7                                                  
CONECT    7    6    9   10                                                  
CONECT    8    9   12   17                                                  
CONECT    9    7    8   16                                                  
CONECT   10    7   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12    8   11   75                                                  
CONECT   13    2                                                            
CONECT   14    3                                                            
CONECT   15    1                                                            
CONECT   16    9                                                            
CONECT   17    8                                                            
CONECT   18   10   21   23                                                  
CONECT   19    5   20   22                                                  
CONECT   20   19   72                                                       
CONECT   21   18   68                                                       
CONECT   22   19                                                            
CONECT   23   18                                                            
CONECT   24   25   29                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29   33                                                  
CONECT   29   24   28   42                                                  
CONECT   30   25                                                            
CONECT   31   26                                                            
CONECT   32   27                                                            
CONECT   33   28   34   35                                                  
CONECT   34   33   38   45                                                  
CONECT   35   33   36   39                                                  
CONECT   36   35   37   40                                                  
CONECT   37   36   38   41                                                  
CONECT   38   34   37   76                                                  
CONECT   39   35                                                            
CONECT   40   36                                                            
CONECT   41   37                                                            
CONECT   42   29   43   44                                                  
CONECT   43   42   71                                                       
CONECT   44   42                                                            
CONECT   45   34   73   46                                                  
CONECT   46   45                                                            
CONECT   47   48   52                                                       
CONECT   48   47   49   63                                                  
CONECT   49   48   50   82                                                  
CONECT   50   49   51   64                                                  
CONECT   51   50   52   54                                                  
CONECT   52   47   53   51                                                  
CONECT   53   52   56                                                       
CONECT   54   51   55                                                       
CONECT   55   54   56   65                                                  
CONECT   56   53   55   57                                                  
CONECT   57   56   59   60                                                  
CONECT   58   59   62                                                       
CONECT   59   57   58                                                       
CONECT   60   57   61                                                       
CONECT   61   60   62   66                                                  
CONECT   62   58   61   67                                                  
CONECT   63   48                                                            
CONECT   64   50                                                            
CONECT   65   55                                                            
CONECT   66   61                                                            
CONECT   67   62                                                            
CONECT   68   69   71   21                                                  
CONECT   69   68   70   73                                                  
CONECT   70   69   82   74                                                  
CONECT   71   68   72   43                                                  
CONECT   72   71   20                                                       
CONECT   73   45   69                                                       
CONECT   74   70   86                                                       
CONECT   75   12                                                            
CONECT   76   78   79   38                                                  
CONECT   77   78   81   82                                                  
CONECT   78   76   77   86                                                  
CONECT   79   76   80   85                                                  
CONECT   80   79   81   84                                                  
CONECT   81   77   80   83                                                  
CONECT   82   49   70   77   88                                             
CONECT   83   81                                                            
CONECT   84   80                                                            
CONECT   85   79                                                            
CONECT   86   78   87   74                                                  
CONECT   87   86                                                            
CONECT   88   82                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  198    0
END
Download

3D PDB for HMDB0302894 (Acutissimin B)

COMPND    HMDB0302894
HETATM    1  O1  UNL     1      -6.156  -2.121  -0.991  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.852  -1.983  -0.814  1.00  0.00           C  
HETATM    3  O2  UNL     1      -4.045  -1.666  -1.864  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.655  -0.589  -2.591  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.682   0.368  -1.948  1.00  0.00           C  
HETATM    6  O3  UNL     1      -3.063   1.667  -1.824  1.00  0.00           O  
HETATM    7  C4  UNL     1      -3.847   2.591  -2.419  1.00  0.00           C  
HETATM    8  O4  UNL     1      -3.937   2.780  -3.735  1.00  0.00           O  
HETATM    9  C5  UNL     1      -4.732   3.543  -1.712  1.00  0.00           C  
HETATM   10  C6  UNL     1      -6.107   3.333  -1.999  1.00  0.00           C  
HETATM   11  C7  UNL     1      -7.079   4.124  -1.447  1.00  0.00           C  
HETATM   12  O5  UNL     1      -8.427   3.890  -1.753  1.00  0.00           O  
HETATM   13  C8  UNL     1      -6.718   5.129  -0.608  1.00  0.00           C  
HETATM   14  O6  UNL     1      -7.752   5.914  -0.066  1.00  0.00           O  
HETATM   15  C9  UNL     1      -5.396   5.359  -0.311  1.00  0.00           C  
HETATM   16  O7  UNL     1      -5.174   6.406   0.562  1.00  0.00           O  
HETATM   17  C10 UNL     1      -4.366   4.570  -0.860  1.00  0.00           C  
HETATM   18  C11 UNL     1      -3.009   5.030  -0.478  1.00  0.00           C  
HETATM   19  C12 UNL     1      -2.814   6.374  -0.843  1.00  0.00           C  
HETATM   20  O8  UNL     1      -3.786   7.152  -1.460  1.00  0.00           O  
HETATM   21  C13 UNL     1      -1.611   6.997  -0.601  1.00  0.00           C  
HETATM   22  O9  UNL     1      -1.475   8.322  -0.975  1.00  0.00           O  
HETATM   23  C14 UNL     1      -0.567   6.286   0.009  1.00  0.00           C  
HETATM   24  O10 UNL     1       0.606   6.981   0.209  1.00  0.00           O  
HETATM   25  C15 UNL     1      -0.778   4.999   0.346  1.00  0.00           C  
HETATM   26  C16 UNL     1      -2.018   4.267   0.136  1.00  0.00           C  
HETATM   27  C17 UNL     1      -2.155   2.888   0.663  1.00  0.00           C  
HETATM   28  O11 UNL     1      -2.935   2.601   1.721  1.00  0.00           O  
HETATM   29  O12 UNL     1      -1.509   1.886   0.117  1.00  0.00           O  
HETATM   30  C18 UNL     1      -1.067   0.613  -0.047  1.00  0.00           C  
HETATM   31  C19 UNL     1      -2.206  -0.275  -0.645  1.00  0.00           C  
HETATM   32  O13 UNL     1      -1.792  -1.539  -0.688  1.00  0.00           O  
HETATM   33  C20 UNL     1      -1.673  -2.713  -1.260  1.00  0.00           C  
HETATM   34  O14 UNL     1      -1.146  -2.828  -2.444  1.00  0.00           O  
HETATM   35  C21 UNL     1      -2.077  -4.038  -0.724  1.00  0.00           C  
HETATM   36  C22 UNL     1      -1.533  -5.189  -1.292  1.00  0.00           C  
HETATM   37  C23 UNL     1      -1.785  -6.473  -0.857  1.00  0.00           C  
HETATM   38  O15 UNL     1      -1.196  -7.553  -1.491  1.00  0.00           O  
HETATM   39  C24 UNL     1      -2.636  -6.595   0.215  1.00  0.00           C  
HETATM   40  O16 UNL     1      -2.901  -7.899   0.667  1.00  0.00           O  
HETATM   41  C25 UNL     1      -3.217  -5.517   0.835  1.00  0.00           C  
HETATM   42  O17 UNL     1      -4.050  -5.785   1.896  1.00  0.00           O  
HETATM   43  C26 UNL     1      -2.927  -4.222   0.350  1.00  0.00           C  
HETATM   44  C27 UNL     1      -3.646  -3.174   1.101  1.00  0.00           C  
HETATM   45  C28 UNL     1      -4.510  -2.219   0.586  1.00  0.00           C  
HETATM   46  C29 UNL     1      -5.156  -1.367   1.486  1.00  0.00           C  
HETATM   47  C30 UNL     1      -4.979  -1.425   2.848  1.00  0.00           C  
HETATM   48  O18 UNL     1      -5.659  -0.539   3.703  1.00  0.00           O  
HETATM   49  C31 UNL     1      -4.124  -2.369   3.345  1.00  0.00           C  
HETATM   50  O19 UNL     1      -3.949  -2.428   4.699  1.00  0.00           O  
HETATM   51  C32 UNL     1      -3.472  -3.222   2.496  1.00  0.00           C  
HETATM   52  O20 UNL     1      -2.605  -4.171   3.029  1.00  0.00           O  
HETATM   53  C33 UNL     1       0.260   0.361  -0.754  1.00  0.00           C  
HETATM   54  O21 UNL     1       0.496   1.391  -1.762  1.00  0.00           O  
HETATM   55  C34 UNL     1       0.089   2.693  -1.263  1.00  0.00           C  
HETATM   56  O22 UNL     1      -0.559   3.227  -2.199  1.00  0.00           O  
HETATM   57  C35 UNL     1       0.551   2.936   0.064  1.00  0.00           C  
HETATM   58  C36 UNL     1       0.380   4.147   0.804  1.00  0.00           C  
HETATM   59  C37 UNL     1       0.953   4.347   2.016  1.00  0.00           C  
HETATM   60  O23 UNL     1       0.838   5.491   2.778  1.00  0.00           O  
HETATM   61  C38 UNL     1       1.742   3.352   2.620  1.00  0.00           C  
HETATM   62  O24 UNL     1       2.333   3.556   3.853  1.00  0.00           O  
HETATM   63  C39 UNL     1       1.910   2.172   1.952  1.00  0.00           C  
HETATM   64  O25 UNL     1       2.682   1.156   2.532  1.00  0.00           O  
HETATM   65  C40 UNL     1       1.324   1.991   0.725  1.00  0.00           C  
HETATM   66  C41 UNL     1       1.393   0.555   0.234  1.00  0.00           C  
HETATM   67  C42 UNL     1       2.689   0.028  -0.048  1.00  0.00           C  
HETATM   68  C43 UNL     1       3.568   0.703  -0.936  1.00  0.00           C  
HETATM   69  O26 UNL     1       3.189   1.815  -1.450  1.00  0.00           O  
HETATM   70  C44 UNL     1       4.819   0.117  -1.205  1.00  0.00           C  
HETATM   71  C45 UNL     1       5.224  -1.058  -0.657  1.00  0.00           C  
HETATM   72  C46 UNL     1       4.393  -1.716   0.196  1.00  0.00           C  
HETATM   73  C47 UNL     1       3.149  -1.163   0.483  1.00  0.00           C  
HETATM   74  O27 UNL     1       2.379  -1.911   1.361  1.00  0.00           O  
HETATM   75  C48 UNL     1       4.816  -3.003   0.794  1.00  0.00           C  
HETATM   76  C49 UNL     1       6.278  -3.201   0.942  1.00  0.00           C  
HETATM   77  O28 UNL     1       6.700  -3.120   2.287  1.00  0.00           O  
HETATM   78  C50 UNL     1       7.155  -2.385   0.054  1.00  0.00           C  
HETATM   79  C51 UNL     1       8.305  -3.133  -0.486  1.00  0.00           C  
HETATM   80  C52 UNL     1       9.491  -3.220   0.211  1.00  0.00           C  
HETATM   81  C53 UNL     1      10.592  -3.907  -0.267  1.00  0.00           C  
HETATM   82  C54 UNL     1      10.507  -4.533  -1.490  1.00  0.00           C  
HETATM   83  O29 UNL     1      11.610  -5.219  -1.967  1.00  0.00           O  
HETATM   84  C55 UNL     1       9.327  -4.459  -2.210  1.00  0.00           C  
HETATM   85  O30 UNL     1       9.286  -5.102  -3.435  1.00  0.00           O  
HETATM   86  C56 UNL     1       8.243  -3.765  -1.705  1.00  0.00           C  
HETATM   87  O31 UNL     1       6.465  -1.634  -0.927  1.00  0.00           O  
HETATM   88  H1  UNL     1      -3.093  -1.027  -3.503  1.00  0.00           H  
HETATM   89  H2  UNL     1      -4.452   0.086  -3.017  1.00  0.00           H  
HETATM   90  H3  UNL     1      -1.711   0.252  -2.567  1.00  0.00           H  
HETATM   91  H4  UNL     1      -6.453   2.576  -2.684  1.00  0.00           H  
HETATM   92  H5  UNL     1      -9.133   4.496  -1.328  1.00  0.00           H  
HETATM   93  H6  UNL     1      -7.509   6.671   0.563  1.00  0.00           H  
HETATM   94  H7  UNL     1      -4.360   6.739   0.974  1.00  0.00           H  
HETATM   95  H8  UNL     1      -3.618   8.087  -1.701  1.00  0.00           H  
HETATM   96  H9  UNL     1      -0.657   8.847  -0.843  1.00  0.00           H  
HETATM   97  H10 UNL     1       0.754   7.905  -0.034  1.00  0.00           H  
HETATM   98  H11 UNL     1      -0.885   0.101   0.913  1.00  0.00           H  
HETATM   99  H12 UNL     1      -3.028   0.019   0.073  1.00  0.00           H  
HETATM  100  H13 UNL     1      -0.853  -5.046  -2.153  1.00  0.00           H  
HETATM  101  H14 UNL     1      -0.577  -7.384  -2.271  1.00  0.00           H  
HETATM  102  H15 UNL     1      -2.456  -8.659   0.185  1.00  0.00           H  
HETATM  103  H16 UNL     1      -4.211  -6.716   2.196  1.00  0.00           H  
HETATM  104  H17 UNL     1      -5.879  -0.598   1.143  1.00  0.00           H  
HETATM  105  H18 UNL     1      -6.271   0.129   3.266  1.00  0.00           H  
HETATM  106  H19 UNL     1      -3.367  -3.040   5.221  1.00  0.00           H  
HETATM  107  H20 UNL     1      -2.421  -4.278   4.003  1.00  0.00           H  
HETATM  108  H21 UNL     1       0.330  -0.588  -1.225  1.00  0.00           H  
HETATM  109  H22 UNL     1       0.368   6.318   2.705  1.00  0.00           H  
HETATM  110  H23 UNL     1       2.193   4.436   4.325  1.00  0.00           H  
HETATM  111  H24 UNL     1       3.104   1.295   3.427  1.00  0.00           H  
HETATM  112  H25 UNL     1       1.006  -0.011   1.151  1.00  0.00           H  
HETATM  113  H26 UNL     1       2.908   2.591  -1.801  1.00  0.00           H  
HETATM  114  H27 UNL     1       5.470   0.653  -1.888  1.00  0.00           H  
HETATM  115  H28 UNL     1       1.487  -1.740   1.704  1.00  0.00           H  
HETATM  116  H29 UNL     1       4.377  -3.074   1.837  1.00  0.00           H  
HETATM  117  H30 UNL     1       4.358  -3.830   0.208  1.00  0.00           H  
HETATM  118  H31 UNL     1       6.495  -4.283   0.679  1.00  0.00           H  
HETATM  119  H32 UNL     1       6.829  -2.194   2.585  1.00  0.00           H  
HETATM  120  H33 UNL     1       7.616  -1.591   0.728  1.00  0.00           H  
HETATM  121  H34 UNL     1       9.594  -2.741   1.186  1.00  0.00           H  
HETATM  122  H35 UNL     1      11.505  -3.944   0.332  1.00  0.00           H  
HETATM  123  H36 UNL     1      12.474  -5.276  -1.444  1.00  0.00           H  
HETATM  124  H37 UNL     1       8.480  -5.103  -4.029  1.00  0.00           H  
HETATM  125  H38 UNL     1       7.360  -3.757  -2.332  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   45
CONECT    3    4
CONECT    4    5   88   89
CONECT    5    6   31   90
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   10   17
CONECT   10   11   91
CONECT   11   12   13   13
CONECT   12   92
CONECT   13   14   15
CONECT   14   93
CONECT   15   16   17   17
CONECT   16   94
CONECT   17   18
CONECT   18   19   19   26
CONECT   19   20   21
CONECT   20   95
CONECT   21   22   23   23
CONECT   22   96
CONECT   23   24   25
CONECT   24   97
CONECT   25   26   26   58
CONECT   26   27
CONECT   27   28   28   29
CONECT   29   30
CONECT   30   31   53   98
CONECT   31   32   99
CONECT   32   33
CONECT   33   34   34   35
CONECT   35   36   36   43
CONECT   36   37  100
CONECT   37   38   39   39
CONECT   38  101
CONECT   39   40   41
CONECT   40  102
CONECT   41   42   43   43
CONECT   42  103
CONECT   43   44
CONECT   44   45   45   51
CONECT   45   46
CONECT   46   47   47  104
CONECT   47   48   49
CONECT   48  105
CONECT   49   50   51   51
CONECT   50  106
CONECT   51   52
CONECT   52  107
CONECT   53   54   66  108
CONECT   54   55
CONECT   55   56   56   57
CONECT   57   58   58   65
CONECT   58   59
CONECT   59   60   61   61
CONECT   60  109
CONECT   61   62   63
CONECT   62  110
CONECT   63   64   65   65
CONECT   64  111
CONECT   65   66
CONECT   66   67  112
CONECT   67   68   68   73
CONECT   68   69   70
CONECT   69  113
CONECT   70   71   71  114
CONECT   71   72   87
CONECT   72   73   73   75
CONECT   73   74
CONECT   74  115
CONECT   75   76  116  117
CONECT   76   77   78  118
CONECT   77  119
CONECT   78   79   87  120
CONECT   79   80   80   86
CONECT   80   81  121
CONECT   81   82   82  122
CONECT   82   83   84
CONECT   83  123
CONECT   84   85   86   86
CONECT   85  124
CONECT   86  125
END
Download

SMILES for HMDB0302894 (Acutissimin B)

[H][C@]1(C2OC(=O)C3=C1C(O)=C(O)C(O)=C3C1=C3C(=C(O)C(O)=C1O)C1=C(O)C(O)=C(O)C=C1C(=O)OC1COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC1C2OC3=O)C1=C(O)C2=C(O[C@@H]([C@@H](O)C2)C2=CC=C(O)C(O)=C2)C=C1O
Download

INCHI for HMDB0302894 (Acutissimin B)

InChI=1S/C56H38O31/c57-15-2-1-10(3-16(15)58)48-21(63)4-11-22(83-48)8-17(59)27(35(11)64)32-31-34-30(44(73)47(76)45(31)74)29-33-28(42(71)46(75)43(29)72)26-14(7-20(62)38(67)41(26)70)53(78)84-23-9-82-52(77)12-5-18(60)36(65)39(68)24(12)25-13(6-19(61)37(66)40(25)69)54(79)85-49(23)51(87-56(33)81)50(32)86-55(34)80/h1-3,5-8,21,23,32,48-51,57-76H,4,9H2/t21-,23?,32-,48+,49?,50?,51?/m0/s1
Download
View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC56H38O31
Average Molecular Weight1206.8823
Monoisotopic Molecular Weight1206.139704498
IUPAC Name(46R)-46-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl]-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1³⁸,⁴².0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁴⁵.0³⁴,³⁹]hexatetraconta-5(10),6,8,11,13,15,23,25,27,29,31,33(45),34,36,38-pentadecaene-4,17,22,40,44-pentone
Traditional Name(46R)-46-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl]-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1³⁸,⁴².0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁴⁵.0³⁴,³⁹]hexatetraconta-5(10),6,8,11,13,15,23,25,27,29,31,33(45),34,36,38-pentadecaene-4,17,22,40,44-pentone
CAS Registry NumberNot Available
SMILES
[H][C@]1(C2OC(=O)C3=C1C(O)=C(O)C(O)=C3C1=C3C(=C(O)C(O)=C1O)C1=C(O)C(O)=C(O)C=C1C(=O)OC1COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC1C2OC3=O)C1=C(O)C2=C(O[C@@H]([C@@H](O)C2)C2=CC=C(O)C(O)=C2)C=C1O
InChI Identifier
InChI=1S/C56H38O31/c57-15-2-1-10(3-16(15)58)48-21(63)4-11-22(83-48)8-17(59)27(35(11)64)32-31-34-30(44(73)47(76)45(31)74)29-33-28(42(71)46(75)43(29)72)26-14(7-20(62)38(67)41(26)70)53(78)84-23-9-82-52(77)12-5-18(60)36(65)39(68)24(12)25-13(6-19(61)37(66)40(25)69)54(79)85-49(23)51(87-56(33)81)50(32)86-55(34)80/h1-3,5-8,21,23,32,48-51,57-76H,4,9H2/t21-,23?,32-,48+,49?,50?,51?/m0/s1
InChI KeyIGVSILAHFPDUTO-BSBPBZKASA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassTannins
Sub ClassComplex tannins
Direct ParentComplex tannins
Alternative Parents
Substituents
  • Complex tannin
  • Catechin
  • 3'-hydroxyflavonoid
  • 3-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Flavan-3-ol
  • Hydroxyflavonoid
  • Flavan
  • Pentacarboxylic acid or derivatives
  • Gallic acid or derivatives
  • Chromane
  • Benzopyran
  • Isochromane
  • 2-benzopyran
  • 1-benzopyran
  • Catechol
  • Phenol
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Benzenoid
  • Carboxylic acid ester
  • Lactone
  • Secondary alcohol
  • Oxacycle
  • Carboxylic acid derivative
  • Polyol
  • Organoheterocyclic compound
  • Ether
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Alcohol
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.39ALOGPS
logP4.27ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)7.15ChemAxon
pKa (Strongest Basic)-6.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count26ChemAxon
Hydrogen Donor Count20ChemAxon
Polar Surface Area545.33 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity283.99 m³·mol⁻¹ChemAxon
Polarizability110.92 ųChemAxon
Number of Rings12ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+318.71130932474
DeepCCS[M-H]-317.01130932474
DeepCCS[M-2H]-351.04230932474
DeepCCS[M+Na]+324.86830932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acutissimin B 10V, Positive-QTOFsplash10-0a4r-8890000000-6c8f2ece928546dec0dd2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acutissimin B 20V, Positive-QTOFsplash10-004r-6900000000-9bfacefd43f99b241e532019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acutissimin B 40V, Positive-QTOFsplash10-002b-2900000003-1dcdf6963fc504aeaa832019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acutissimin B 10V, Negative-QTOFsplash10-0a4i-0890000000-a60fafe2b717573ddc8b2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acutissimin B 20V, Negative-QTOFsplash10-0kbr-1920000000-3b0b2663e8f970a070622019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acutissimin B 40V, Negative-QTOFsplash10-024j-3900000067-ecc502baea085d027fc82019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acutissimin B 10V, Positive-QTOFsplash10-0a4i-0090000000-66153f3d9dee60ac55ba2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acutissimin B 20V, Positive-QTOFsplash10-0a4i-1390000003-f09677344799a0536fc82021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acutissimin B 40V, Positive-QTOFsplash10-0fdt-1900000000-b2857b055643335c1c172021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acutissimin B 10V, Negative-QTOFsplash10-0a4i-0090000000-504786c6ed82ff600c642021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acutissimin B 20V, Negative-QTOFsplash10-0a4i-0970000000-54ace66f1300a9a902fc2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acutissimin B 40V, Negative-QTOFsplash10-014j-0920000000-3ecbf4c337e195b1c07e2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB006723
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available