Hmdb loader

Showing metabocard for Asiaticoside B (HMDB0029892)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:33:17 UTC
Update Date2022-03-07 02:52:20 UTC
HMDB IDHMDB0029892
Secondary Accession Numbers
  • HMDB29892
Metabolite Identification
Common NameAsiaticoside B
DescriptionAsiaticoside B belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a significant number of articles have been published on Asiaticoside B.
Structure
Data?1563861907
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029892 (Asiaticoside B)


  Mrv0541 02241210432D          

 68 75  0  0  0  0            999 V2000
   -7.8597   -1.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8597   -0.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4311   -0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7160   -0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7160    0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010   -2.5850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874   -1.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874   -0.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7160   -1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4311   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9003   -2.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573    1.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874    1.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010    0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010   -0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    1.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573   -0.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7731   -2.2482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9605   -2.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744    2.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    2.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6129    2.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    0.7164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    0.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -0.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -0.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -2.1725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -2.1725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572   -0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572    0.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873    0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873   -0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873    1.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009    0.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009   -0.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -1.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159   -0.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4309   -0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4309    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4309   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8597   -0.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8597    0.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4309    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7043   -1.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 20  1  0  0  0  0
 11 26  1  0  0  0  0
 11 68  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 34  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
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 41  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 42  1  0  0  0  0
 39 40  1  0  0  0  0
 39 44  1  0  0  0  0
 40 41  1  0  0  0  0
 40 45  1  0  0  0  0
 41 46  1  0  0  0  0
 42 43  1  0  0  0  0
 43 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 52  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 53  1  0  0  0  0
 50 51  1  0  0  0  0
 50 55  1  0  0  0  0
 51 52  1  0  0  0  0
 51 56  1  0  0  0  0
 52 57  1  0  0  0  0
 53 54  1  0  0  0  0
 55 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 63  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 64  1  0  0  0  0
 61 62  1  0  0  0  0
 61 65  1  0  0  0  0
 62 63  1  0  0  0  0
 62 66  1  0  0  0  0
 63 67  1  0  0  0  0
M  END
Download

3D MOL for HMDB0029892 (Asiaticoside B)

HMDB0029892
     RDKit          3D
Asiaticoside B
146153  0  0  0  0  0  0  0  0999 V2000
   11.6607    0.5559    2.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6430    0.1752    1.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7501   -1.1832    0.9490 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0297   -1.6880   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6653   -1.6319    0.0791 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1443   -2.9074    0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0506   -3.1037   -0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5524   -3.1369   -2.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4257   -4.1897   -2.5164 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1912   -2.0072   -0.7310 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4169   -2.1313    0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2092   -0.8770    0.9404 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8594   -0.5560    0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949    0.8270    1.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2846    1.2136    1.3306 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9345    1.7111    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689    2.0631    0.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3324    1.5070   -0.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1165    0.6370   -1.6263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875    1.9412   -0.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7119    3.4480   -0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5121    4.2144    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4561    3.7341    1.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939    4.5828    2.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8328    3.9255    2.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0798    2.2983    1.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4046    1.4328    0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8264    1.0330    0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5056    0.7969    1.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9265    0.3926    1.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6473    0.4100    0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8844   -0.4661    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3351    0.0224    1.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0511   -0.0928   -0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5108   -1.0179   -1.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9242   -0.9001   -1.7545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2665   -2.4798   -1.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4025   -3.2742   -1.5865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6934   -2.8341   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0919   -4.2566   -0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7811   -3.1573    0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7062   -2.1628    1.1447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6032   -1.9205    0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3777   -2.3773   -0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8355   -3.5233    0.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2570   -1.4206   -0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6974   -0.0533   -0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2016   -0.1394   -2.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859    0.8564   -1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0355    2.1924   -1.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3837    0.3168   -1.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3402    1.3473   -2.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7251    2.9310   -0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0443    2.8178   -1.6791 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9607    3.1339    0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8948    3.8454   -0.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611    1.7702    0.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1227    1.2446   -0.4096 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9798   -3.1051    1.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4843   -2.7339    2.6845 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4754   -3.0999    1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9563   -2.1854    2.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3612   -0.9717   -1.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7393   -1.7932   -2.4567 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4712    0.0435   -1.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5846   -0.6116   -0.6998 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9651    0.9839   -0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9777    1.9107    0.1357 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3101    1.4226    2.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9085   -0.2980    2.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6198    0.8924    1.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6440    0.4730    1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3875   -2.7452   -0.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9108   -3.6915   -0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4494   -4.0229   -0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0104   -2.1617   -2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6635   -3.1952   -2.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2432   -4.0422   -1.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4415   -2.5501    0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2421   -1.2990    1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284   -0.5587   -0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8369    0.7453    2.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741    0.9181   -0.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6728    3.8412   -1.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1236    3.7295   -1.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0614    5.2583    0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5548    4.3590   -0.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8521    4.5612    3.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4720    4.1973    2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6064    5.6228    1.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9334    3.2109    2.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6462    3.8837    1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8545    4.9659    2.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9575    2.2086    1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4862    1.9388    2.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8400    0.4509    0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0767    0.8637    2.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3904    0.9982    2.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9105   -0.6770    1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0256    1.4369   -0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4331   -0.0577    1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7894   -0.4432    2.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2398    1.1628    1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8119    0.9221   -1.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9749    0.2073    0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1846   -0.7530   -2.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0978   -0.0240   -2.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5371   -2.8455   -2.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0236   -2.9272   -2.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5070   -4.3424   -1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0374   -4.8595   -0.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7443   -4.7036    0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4054   -4.0335    0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3552   -3.5691    1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8570   -1.9700    2.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3976   -2.1949    1.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6560   -2.6549   -1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8107   -3.3899    1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6380   -1.4416    0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5895   -1.8033   -1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1375    0.4247   -2.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5102    0.3244   -3.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3766   -1.1544   -2.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9234    2.0562   -2.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3475    2.8305   -2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5164    2.7315   -0.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6759   -0.2441   -2.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8702   -0.4807   -1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5399    0.8162   -2.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401    2.1828   -2.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0772    3.8554   -0.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2210    3.0284   -2.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7712    3.6361    1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8297    4.8186    0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4187    1.9217    1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2681    2.0190   -1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5851   -4.1353    1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4316   -1.7396    2.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7814   -4.1055    1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331   -2.5479    2.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4932   -0.3644   -1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1744   -2.5935   -2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6372    0.5935   -2.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5073   -1.5823   -0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0842    1.5675   -0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7890    2.7992   -0.2293 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
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 39 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 16 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 11 59  1  0
 59 60  1  0
 59 61  1  0
 61 62  1  0
  4 63  1  0
 63 64  1  0
 63 65  1  0
 65 66  1  0
 65 67  1  0
 67 68  1  0
 67  2  1  0
 61  6  1  0
 57 14  1  0
 27 20  1  0
 49 28  1  0
 52 20  1  0
 47 31  1  0
 43 32  1  0
  1 69  1  0
  1 70  1  0
  1 71  1  0
  2 72  1  0
  4 73  1  0
  6 74  1  0
  7 75  1  0
  8 76  1  0
  8 77  1  0
  9 78  1  0
 11 79  1  0
 13 80  1  0
 13 81  1  0
 14 82  1  0
 16 83  1  0
 21 84  1  0
 21 85  1  0
 22 86  1  0
 22 87  1  0
 24 88  1  0
 24 89  1  0
 24 90  1  0
 25 91  1  0
 25 92  1  0
 25 93  1  0
 26 94  1  0
 26 95  1  0
 27 96  1  0
 29 97  1  0
 30 98  1  0
 30 99  1  0
 31100  1  0
 33101  1  0
 33102  1  0
 33103  1  0
 34104  1  0
 34105  1  0
 35106  1  0
 36107  1  0
 37108  1  0
 38109  1  0
 40110  1  0
 40111  1  0
 40112  1  0
 41113  1  0
 41114  1  0
 42115  1  0
 43116  1  0
 44117  1  0
 45118  1  0
 46119  1  0
 46120  1  0
 48121  1  0
 48122  1  0
 48123  1  0
 50124  1  0
 50125  1  0
 50126  1  0
 51127  1  0
 51128  1  0
 52129  1  0
 52130  1  0
 53131  1  0
 54132  1  0
 55133  1  0
 56134  1  0
 57135  1  0
 58136  1  0
 59137  1  0
 60138  1  0
 61139  1  0
 62140  1  0
 63141  1  0
 64142  1  0
 65143  1  0
 66144  1  0
 67145  1  0
 68146  1  0
M  END
Download

3D SDF for HMDB0029892 (Asiaticoside B)


  Mrv0541 02241210432D          

 68 75  0  0  0  0            999 V2000
   -7.8597   -1.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8597   -0.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4311   -0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7160   -0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7160    0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010   -2.5850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874   -1.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874   -0.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7160   -1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4311   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9003   -2.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573    1.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874    1.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010    0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010   -0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    1.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573   -0.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7731   -2.2482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9605   -2.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744    2.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    2.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6129    2.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    0.7164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    0.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -0.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -0.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -2.1725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -2.1725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572   -0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572    0.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873    0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873   -0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873    1.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009    0.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009   -0.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -1.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159   -0.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4309   -0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4309    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4309   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8597   -0.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8597    0.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4309    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7043   -1.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 20  1  0  0  0  0
 11 26  1  0  0  0  0
 11 68  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 34  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
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 41  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 42  1  0  0  0  0
 39 40  1  0  0  0  0
 39 44  1  0  0  0  0
 40 41  1  0  0  0  0
 40 45  1  0  0  0  0
 41 46  1  0  0  0  0
 42 43  1  0  0  0  0
 43 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 52  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 53  1  0  0  0  0
 50 51  1  0  0  0  0
 50 55  1  0  0  0  0
 51 52  1  0  0  0  0
 51 56  1  0  0  0  0
 52 57  1  0  0  0  0
 53 54  1  0  0  0  0
 55 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 63  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 64  1  0  0  0  0
 61 62  1  0  0  0  0
 61 65  1  0  0  0  0
 62 63  1  0  0  0  0
 62 66  1  0  0  0  0
 63 67  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029892

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(O)C(O)C(OCC3OC(OC(=O)C45CCC(C)(C)CC4C4=CCC6C7(C)CC(O)C(O)C(C)(CO)C7C(O)CC6(C)C4(C)CC5)C(O)C(O)C3O)OC2CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C48H78O20/c1-20-28(53)30(55)33(58)40(64-20)67-36-25(17-49)65-39(35(60)32(36)57)63-18-26-29(54)31(56)34(59)41(66-26)68-42(62)48-12-10-43(2,3)14-22(48)21-8-9-27-44(4)15-24(52)38(61)45(5,19-50)37(44)23(51)16-47(27,7)46(21,6)11-13-48/h8,20,22-41,49-61H,9-19H2,1-7H3

> <INCHI_KEY>
NNWMHSNRRWMMBI-UHFFFAOYSA-N

> <FORMULA>
C48H78O20

> <MOLECULAR_WEIGHT>
975.1209

> <EXACT_MASS>
974.508644936

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
103.20582350195576

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
0.12

> <JCHEM_LOGP>
-1.8324355453333327

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.201051911904841

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.754330015319747

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826089009508

> <JCHEM_POLAR_SURFACE_AREA>
335.44000000000005

> <JCHEM_REFRACTIVITY>
234.06730000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0029892 (Asiaticoside B)

HMDB0029892
     RDKit          3D
Asiaticoside B
146153  0  0  0  0  0  0  0  0999 V2000
   11.6607    0.5559    2.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6430    0.1752    1.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7501   -1.1832    0.9490 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0297   -1.6880   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6653   -1.6319    0.0791 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1443   -2.9074    0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0506   -3.1037   -0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5524   -3.1369   -2.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4257   -4.1897   -2.5164 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1912   -2.0072   -0.7310 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4169   -2.1313    0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2092   -0.8770    0.9404 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8594   -0.5560    0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949    0.8270    1.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2846    1.2136    1.3306 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9345    1.7111    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689    2.0631    0.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3324    1.5070   -0.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1165    0.6370   -1.6263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875    1.9412   -0.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7119    3.4480   -0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5121    4.2144    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4561    3.7341    1.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939    4.5828    2.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8328    3.9255    2.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0798    2.2983    1.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4046    1.4328    0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8264    1.0330    0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5056    0.7969    1.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9265    0.3926    1.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6473    0.4100    0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8844   -0.4661    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3351    0.0224    1.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0511   -0.0928   -0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5108   -1.0179   -1.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9242   -0.9001   -1.7545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2665   -2.4798   -1.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4025   -3.2742   -1.5865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6934   -2.8341   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0919   -4.2566   -0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7811   -3.1573    0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7062   -2.1628    1.1447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6032   -1.9205    0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3777   -2.3773   -0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8355   -3.5233    0.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2570   -1.4206   -0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6974   -0.0533   -0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2016   -0.1394   -2.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859    0.8564   -1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0355    2.1924   -1.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3837    0.3168   -1.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3402    1.3473   -2.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7251    2.9310   -0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0443    2.8178   -1.6791 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9607    3.1339    0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8948    3.8454   -0.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611    1.7702    0.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1227    1.2446   -0.4096 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9798   -3.1051    1.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4843   -2.7339    2.6845 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4754   -3.0999    1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9563   -2.1854    2.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3612   -0.9717   -1.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7393   -1.7932   -2.4567 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4712    0.0435   -1.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5846   -0.6116   -0.6998 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9651    0.9839   -0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9777    1.9107    0.1357 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3101    1.4226    2.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9085   -0.2980    2.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6198    0.8924    1.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6440    0.4730    1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3875   -2.7452   -0.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9108   -3.6915   -0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4494   -4.0229   -0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0104   -2.1617   -2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6635   -3.1952   -2.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2432   -4.0422   -1.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4415   -2.5501    0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2421   -1.2990    1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284   -0.5587   -0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8369    0.7453    2.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741    0.9181   -0.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6728    3.8412   -1.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1236    3.7295   -1.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0614    5.2583    0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5548    4.3590   -0.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8521    4.5612    3.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4720    4.1973    2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6064    5.6228    1.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9334    3.2109    2.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6462    3.8837    1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8545    4.9659    2.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9575    2.2086    1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4862    1.9388    2.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8400    0.4509    0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0767    0.8637    2.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3904    0.9982    2.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9105   -0.6770    1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0256    1.4369   -0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4331   -0.0577    1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7894   -0.4432    2.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2398    1.1628    1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8119    0.9221   -1.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9749    0.2073    0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1846   -0.7530   -2.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0978   -0.0240   -2.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5371   -2.8455   -2.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0236   -2.9272   -2.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5070   -4.3424   -1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0374   -4.8595   -0.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7443   -4.7036    0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4054   -4.0335    0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3552   -3.5691    1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8570   -1.9700    2.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3976   -2.1949    1.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6560   -2.6549   -1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8107   -3.3899    1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6380   -1.4416    0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5895   -1.8033   -1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1375    0.4247   -2.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5102    0.3244   -3.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3766   -1.1544   -2.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9234    2.0562   -2.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3475    2.8305   -2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5164    2.7315   -0.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6759   -0.2441   -2.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8702   -0.4807   -1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5399    0.8162   -2.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401    2.1828   -2.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0772    3.8554   -0.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2210    3.0284   -2.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7712    3.6361    1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8297    4.8186    0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4187    1.9217    1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2681    2.0190   -1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5851   -4.1353    1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4316   -1.7396    2.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7814   -4.1055    1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331   -2.5479    2.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4932   -0.3644   -1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1744   -2.5935   -2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6372    0.5935   -2.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5073   -1.5823   -0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0842    1.5675   -0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7890    2.7992   -0.2293 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
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 39 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 16 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 11 59  1  0
 59 60  1  0
 59 61  1  0
 61 62  1  0
  4 63  1  0
 63 64  1  0
 63 65  1  0
 65 66  1  0
 65 67  1  0
 67 68  1  0
 67  2  1  0
 61  6  1  0
 57 14  1  0
 27 20  1  0
 49 28  1  0
 52 20  1  0
 47 31  1  0
 43 32  1  0
  1 69  1  0
  1 70  1  0
  1 71  1  0
  2 72  1  0
  4 73  1  0
  6 74  1  0
  7 75  1  0
  8 76  1  0
  8 77  1  0
  9 78  1  0
 11 79  1  0
 13 80  1  0
 13 81  1  0
 14 82  1  0
 16 83  1  0
 21 84  1  0
 21 85  1  0
 22 86  1  0
 22 87  1  0
 24 88  1  0
 24 89  1  0
 24 90  1  0
 25 91  1  0
 25 92  1  0
 25 93  1  0
 26 94  1  0
 26 95  1  0
 27 96  1  0
 29 97  1  0
 30 98  1  0
 30 99  1  0
 31100  1  0
 33101  1  0
 33102  1  0
 33103  1  0
 34104  1  0
 34105  1  0
 35106  1  0
 36107  1  0
 37108  1  0
 38109  1  0
 40110  1  0
 40111  1  0
 40112  1  0
 41113  1  0
 41114  1  0
 42115  1  0
 43116  1  0
 44117  1  0
 45118  1  0
 46119  1  0
 46120  1  0
 48121  1  0
 48122  1  0
 48123  1  0
 50124  1  0
 50125  1  0
 50126  1  0
 51127  1  0
 51128  1  0
 52129  1  0
 52130  1  0
 53131  1  0
 54132  1  0
 55133  1  0
 56134  1  0
 57135  1  0
 58136  1  0
 59137  1  0
 60138  1  0
 61139  1  0
 62140  1  0
 63141  1  0
 64142  1  0
 65143  1  0
 66144  1  0
 67145  1  0
 68146  1  0
M  END
Download

PDB for HMDB0029892 (Asiaticoside 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  O   UNK     0     -14.671  -3.285   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -13.337  -2.515   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.337  -0.975   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0     -14.671  -0.205   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0     -12.005  -0.205   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.670  -0.975   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.670   0.565   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -9.335  -4.825   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -9.335  -3.285   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.003  -2.513   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.003  -0.973   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.670  -2.515   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -12.005  -3.285   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -11.014  -4.464   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.334   3.647   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.334   2.107   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668   1.337   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.003   2.107   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.335   1.337   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.335  -0.205   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   3.647   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667   2.107   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001   1.337   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001  -0.203   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.334  -0.973   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.668  -0.203   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.668  -1.743   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -14.510  -4.197   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -12.993  -4.464   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.992   5.596   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.001   4.417   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.011   5.596   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.335   1.337   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.667   0.567   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.667  -0.975   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.335  -1.745   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.000  -0.975   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.335  -1.745   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.335  -3.285   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.000  -4.055   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.335  -3.285   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.667  -0.975   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.001  -1.745   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       2.667  -4.055   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.000  -5.596   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -2.667  -4.055   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       5.333  -0.975   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       5.333   0.565   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       6.668   1.337   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.003   0.565   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.003  -0.975   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.668  -1.745   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.668   2.875   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       8.003   3.645   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       9.335   1.335   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       9.335  -1.745   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       6.668  -3.285   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      10.670   0.565   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      10.670  -0.975   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      12.004  -1.745   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      13.337  -0.975   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      13.337   0.565   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      12.004   1.335   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      12.004  -3.285   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      14.671  -1.745   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      14.671   1.335   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      12.004   2.875   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      -6.915  -2.061   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   12   20                                             
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10   20   26   68                                             
CONECT   12    6    9   13                                                  
CONECT   13    2   12   14   29                                             
CONECT   14   13                                                            
CONECT   15   16   31                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18   26                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20    6   11   19                                                  
CONECT   21   22   31                                                       
CONECT   22   21   23                                                       
CONECT   23   16   22   24   34                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   11   17   25   27                                             
CONECT   27   26                                                            
CONECT   28   29                                                            
CONECT   29   13   28                                                       
CONECT   30   31                                                            
CONECT   31   15   21   30   32                                             
CONECT   32   31                                                            
CONECT   33   34                                                            
CONECT   34   23   33   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   42                                                  
CONECT   39   38   40   44                                                  
CONECT   40   39   41   45                                                  
CONECT   41   36   40   46                                                  
CONECT   42   38   43                                                       
CONECT   43   42   47                                                       
CONECT   44   39                                                            
CONECT   45   40                                                            
CONECT   46   41                                                            
CONECT   47   43   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   53                                                  
CONECT   50   49   51   55                                                  
CONECT   51   50   52   56                                                  
CONECT   52   47   51   57                                                  
CONECT   53   49   54                                                       
CONECT   54   53                                                            
CONECT   55   50   58                                                       
CONECT   56   51                                                            
CONECT   57   52                                                            
CONECT   58   55   59   63                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   64                                                  
CONECT   61   60   62   65                                                  
CONECT   62   61   63   66                                                  
CONECT   63   58   62   67                                                  
CONECT   64   60                                                            
CONECT   65   61                                                            
CONECT   66   62                                                            
CONECT   67   63                                                            
CONECT   68   11                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  150    0
END
Download

3D PDB for HMDB0029892 (Asiaticoside B)

COMPND    HMDB0029892
HETATM    1  C1  UNL     1      11.661   0.556   2.194  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.643   0.175   1.110  1.00  0.00           C  
HETATM    3  O1  UNL     1      10.750  -1.183   0.949  1.00  0.00           O  
HETATM    4  C3  UNL     1      10.030  -1.688  -0.142  1.00  0.00           C  
HETATM    5  O2  UNL     1       8.665  -1.632   0.079  1.00  0.00           O  
HETATM    6  C4  UNL     1       8.144  -2.907   0.154  1.00  0.00           C  
HETATM    7  C5  UNL     1       7.051  -3.104  -0.858  1.00  0.00           C  
HETATM    8  C6  UNL     1       7.552  -3.137  -2.278  1.00  0.00           C  
HETATM    9  O3  UNL     1       8.426  -4.190  -2.516  1.00  0.00           O  
HETATM   10  O4  UNL     1       6.191  -2.007  -0.731  1.00  0.00           O  
HETATM   11  C7  UNL     1       5.417  -2.131   0.427  1.00  0.00           C  
HETATM   12  O5  UNL     1       5.209  -0.877   0.940  1.00  0.00           O  
HETATM   13  C8  UNL     1       3.859  -0.556   0.841  1.00  0.00           C  
HETATM   14  C9  UNL     1       3.595   0.827   1.402  1.00  0.00           C  
HETATM   15  O6  UNL     1       2.285   1.214   1.331  1.00  0.00           O  
HETATM   16  C10 UNL     1       1.934   1.711   0.103  1.00  0.00           C  
HETATM   17  O7  UNL     1       0.569   2.063   0.040  1.00  0.00           O  
HETATM   18  C11 UNL     1      -0.332   1.507  -0.844  1.00  0.00           C  
HETATM   19  O8  UNL     1       0.116   0.637  -1.626  1.00  0.00           O  
HETATM   20  C12 UNL     1      -1.787   1.941  -0.853  1.00  0.00           C  
HETATM   21  C13 UNL     1      -1.712   3.448  -0.976  1.00  0.00           C  
HETATM   22  C14 UNL     1      -2.512   4.214   0.012  1.00  0.00           C  
HETATM   23  C15 UNL     1      -2.456   3.734   1.420  1.00  0.00           C  
HETATM   24  C16 UNL     1      -1.494   4.583   2.259  1.00  0.00           C  
HETATM   25  C17 UNL     1      -3.833   3.925   2.054  1.00  0.00           C  
HETATM   26  C18 UNL     1      -2.080   2.298   1.569  1.00  0.00           C  
HETATM   27  C19 UNL     1      -2.405   1.433   0.398  1.00  0.00           C  
HETATM   28  C20 UNL     1      -3.826   1.033   0.298  1.00  0.00           C  
HETATM   29  C21 UNL     1      -4.506   0.797   1.383  1.00  0.00           C  
HETATM   30  C22 UNL     1      -5.927   0.393   1.417  1.00  0.00           C  
HETATM   31  C23 UNL     1      -6.647   0.410   0.089  1.00  0.00           C  
HETATM   32  C24 UNL     1      -7.884  -0.466   0.291  1.00  0.00           C  
HETATM   33  C25 UNL     1      -8.335   0.022   1.696  1.00  0.00           C  
HETATM   34  C26 UNL     1      -9.051  -0.093  -0.567  1.00  0.00           C  
HETATM   35  C27 UNL     1      -9.511  -1.018  -1.607  1.00  0.00           C  
HETATM   36  O9  UNL     1     -10.924  -0.900  -1.754  1.00  0.00           O  
HETATM   37  C28 UNL     1      -9.267  -2.480  -1.419  1.00  0.00           C  
HETATM   38  O10 UNL     1     -10.402  -3.274  -1.587  1.00  0.00           O  
HETATM   39  C29 UNL     1      -8.693  -2.834  -0.072  1.00  0.00           C  
HETATM   40  C30 UNL     1      -8.092  -4.257  -0.308  1.00  0.00           C  
HETATM   41  C31 UNL     1      -9.781  -3.157   0.925  1.00  0.00           C  
HETATM   42  O11 UNL     1     -10.706  -2.163   1.145  1.00  0.00           O  
HETATM   43  C32 UNL     1      -7.603  -1.921   0.390  1.00  0.00           C  
HETATM   44  C33 UNL     1      -6.378  -2.377  -0.378  1.00  0.00           C  
HETATM   45  O12 UNL     1      -5.836  -3.523   0.196  1.00  0.00           O  
HETATM   46  C34 UNL     1      -5.257  -1.421  -0.495  1.00  0.00           C  
HETATM   47  C35 UNL     1      -5.697  -0.053  -0.954  1.00  0.00           C  
HETATM   48  C36 UNL     1      -6.202  -0.139  -2.348  1.00  0.00           C  
HETATM   49  C37 UNL     1      -4.486   0.856  -1.020  1.00  0.00           C  
HETATM   50  C38 UNL     1      -5.035   2.192  -1.456  1.00  0.00           C  
HETATM   51  C39 UNL     1      -3.384   0.317  -1.876  1.00  0.00           C  
HETATM   52  C40 UNL     1      -2.340   1.347  -2.126  1.00  0.00           C  
HETATM   53  C41 UNL     1       2.725   2.931  -0.306  1.00  0.00           C  
HETATM   54  O13 UNL     1       3.044   2.818  -1.679  1.00  0.00           O  
HETATM   55  C42 UNL     1       3.961   3.134   0.506  1.00  0.00           C  
HETATM   56  O14 UNL     1       4.895   3.845  -0.251  1.00  0.00           O  
HETATM   57  C43 UNL     1       4.561   1.770   0.776  1.00  0.00           C  
HETATM   58  O15 UNL     1       5.123   1.245  -0.410  1.00  0.00           O  
HETATM   59  C44 UNL     1       5.980  -3.105   1.413  1.00  0.00           C  
HETATM   60  O16 UNL     1       5.484  -2.734   2.685  1.00  0.00           O  
HETATM   61  C45 UNL     1       7.475  -3.100   1.522  1.00  0.00           C  
HETATM   62  O17 UNL     1       7.956  -2.185   2.444  1.00  0.00           O  
HETATM   63  C46 UNL     1      10.361  -0.972  -1.413  1.00  0.00           C  
HETATM   64  O18 UNL     1      10.739  -1.793  -2.457  1.00  0.00           O  
HETATM   65  C47 UNL     1      11.471   0.043  -1.170  1.00  0.00           C  
HETATM   66  O19 UNL     1      12.585  -0.612  -0.700  1.00  0.00           O  
HETATM   67  C48 UNL     1      10.965   0.984  -0.105  1.00  0.00           C  
HETATM   68  O20 UNL     1      11.978   1.911   0.136  1.00  0.00           O  
HETATM   69  H1  UNL     1      11.310   1.423   2.789  1.00  0.00           H  
HETATM   70  H2  UNL     1      11.908  -0.298   2.839  1.00  0.00           H  
HETATM   71  H3  UNL     1      12.620   0.892   1.704  1.00  0.00           H  
HETATM   72  H4  UNL     1       9.644   0.473   1.535  1.00  0.00           H  
HETATM   73  H5  UNL     1      10.387  -2.745  -0.236  1.00  0.00           H  
HETATM   74  H6  UNL     1       8.911  -3.691  -0.007  1.00  0.00           H  
HETATM   75  H7  UNL     1       6.449  -4.023  -0.637  1.00  0.00           H  
HETATM   76  H8  UNL     1       8.010  -2.162  -2.506  1.00  0.00           H  
HETATM   77  H9  UNL     1       6.663  -3.195  -2.981  1.00  0.00           H  
HETATM   78  H10 UNL     1       9.243  -4.042  -1.982  1.00  0.00           H  
HETATM   79  H11 UNL     1       4.442  -2.550   0.078  1.00  0.00           H  
HETATM   80  H12 UNL     1       3.242  -1.299   1.377  1.00  0.00           H  
HETATM   81  H13 UNL     1       3.528  -0.559  -0.225  1.00  0.00           H  
HETATM   82  H14 UNL     1       3.837   0.745   2.502  1.00  0.00           H  
HETATM   83  H15 UNL     1       2.074   0.918  -0.690  1.00  0.00           H  
HETATM   84  H16 UNL     1      -0.673   3.841  -1.006  1.00  0.00           H  
HETATM   85  H17 UNL     1      -2.124   3.730  -1.995  1.00  0.00           H  
HETATM   86  H18 UNL     1      -2.061   5.258   0.027  1.00  0.00           H  
HETATM   87  H19 UNL     1      -3.555   4.359  -0.339  1.00  0.00           H  
HETATM   88  H20 UNL     1      -1.852   4.561   3.324  1.00  0.00           H  
HETATM   89  H21 UNL     1      -0.472   4.197   2.230  1.00  0.00           H  
HETATM   90  H22 UNL     1      -1.606   5.623   1.893  1.00  0.00           H  
HETATM   91  H23 UNL     1      -3.933   3.211   2.884  1.00  0.00           H  
HETATM   92  H24 UNL     1      -4.646   3.884   1.316  1.00  0.00           H  
HETATM   93  H25 UNL     1      -3.855   4.966   2.484  1.00  0.00           H  
HETATM   94  H26 UNL     1      -0.958   2.209   1.714  1.00  0.00           H  
HETATM   95  H27 UNL     1      -2.486   1.939   2.530  1.00  0.00           H  
HETATM   96  H28 UNL     1      -1.840   0.451   0.626  1.00  0.00           H  
HETATM   97  H29 UNL     1      -4.077   0.864   2.402  1.00  0.00           H  
HETATM   98  H30 UNL     1      -6.390   0.998   2.206  1.00  0.00           H  
HETATM   99  H31 UNL     1      -5.911  -0.677   1.785  1.00  0.00           H  
HETATM  100  H32 UNL     1      -7.026   1.437  -0.064  1.00  0.00           H  
HETATM  101  H33 UNL     1      -9.433  -0.058   1.823  1.00  0.00           H  
HETATM  102  H34 UNL     1      -7.789  -0.443   2.500  1.00  0.00           H  
HETATM  103  H35 UNL     1      -8.240   1.163   1.663  1.00  0.00           H  
HETATM  104  H36 UNL     1      -8.812   0.922  -1.014  1.00  0.00           H  
HETATM  105  H37 UNL     1      -9.975   0.207   0.034  1.00  0.00           H  
HETATM  106  H38 UNL     1      -9.185  -0.753  -2.659  1.00  0.00           H  
HETATM  107  H39 UNL     1     -11.098  -0.024  -2.177  1.00  0.00           H  
HETATM  108  H40 UNL     1      -8.537  -2.846  -2.195  1.00  0.00           H  
HETATM  109  H41 UNL     1     -11.024  -2.927  -2.263  1.00  0.00           H  
HETATM  110  H42 UNL     1      -7.507  -4.342  -1.199  1.00  0.00           H  
HETATM  111  H43 UNL     1      -9.037  -4.860  -0.547  1.00  0.00           H  
HETATM  112  H44 UNL     1      -7.744  -4.704   0.619  1.00  0.00           H  
HETATM  113  H45 UNL     1     -10.405  -4.033   0.558  1.00  0.00           H  
HETATM  114  H46 UNL     1      -9.355  -3.569   1.871  1.00  0.00           H  
HETATM  115  H47 UNL     1     -10.857  -1.970   2.110  1.00  0.00           H  
HETATM  116  H48 UNL     1      -7.398  -2.195   1.456  1.00  0.00           H  
HETATM  117  H49 UNL     1      -6.656  -2.655  -1.435  1.00  0.00           H  
HETATM  118  H50 UNL     1      -5.811  -3.390   1.191  1.00  0.00           H  
HETATM  119  H51 UNL     1      -4.638  -1.442   0.398  1.00  0.00           H  
HETATM  120  H52 UNL     1      -4.589  -1.803  -1.323  1.00  0.00           H  
HETATM  121  H53 UNL     1      -7.138   0.425  -2.548  1.00  0.00           H  
HETATM  122  H54 UNL     1      -5.510   0.324  -3.119  1.00  0.00           H  
HETATM  123  H55 UNL     1      -6.377  -1.154  -2.743  1.00  0.00           H  
HETATM  124  H56 UNL     1      -5.923   2.056  -2.147  1.00  0.00           H  
HETATM  125  H57 UNL     1      -4.347   2.830  -2.002  1.00  0.00           H  
HETATM  126  H58 UNL     1      -5.516   2.732  -0.584  1.00  0.00           H  
HETATM  127  H59 UNL     1      -3.676  -0.244  -2.771  1.00  0.00           H  
HETATM  128  H60 UNL     1      -2.870  -0.481  -1.243  1.00  0.00           H  
HETATM  129  H61 UNL     1      -1.540   0.816  -2.737  1.00  0.00           H  
HETATM  130  H62 UNL     1      -2.640   2.183  -2.789  1.00  0.00           H  
HETATM  131  H63 UNL     1       2.077   3.855  -0.257  1.00  0.00           H  
HETATM  132  H64 UNL     1       2.221   3.028  -2.182  1.00  0.00           H  
HETATM  133  H65 UNL     1       3.771   3.636   1.466  1.00  0.00           H  
HETATM  134  H66 UNL     1       4.830   4.819   0.004  1.00  0.00           H  
HETATM  135  H67 UNL     1       5.419   1.922   1.460  1.00  0.00           H  
HETATM  136  H68 UNL     1       5.268   2.019  -1.016  1.00  0.00           H  
HETATM  137  H69 UNL     1       5.585  -4.135   1.209  1.00  0.00           H  
HETATM  138  H70 UNL     1       5.432  -1.740   2.735  1.00  0.00           H  
HETATM  139  H71 UNL     1       7.781  -4.105   1.875  1.00  0.00           H  
HETATM  140  H72 UNL     1       8.733  -2.548   2.945  1.00  0.00           H  
HETATM  141  H73 UNL     1       9.493  -0.364  -1.796  1.00  0.00           H  
HETATM  142  H74 UNL     1      11.174  -2.593  -2.092  1.00  0.00           H  
HETATM  143  H75 UNL     1      11.637   0.593  -2.111  1.00  0.00           H  
HETATM  144  H76 UNL     1      12.507  -1.582  -0.902  1.00  0.00           H  
HETATM  145  H77 UNL     1      10.084   1.568  -0.442  1.00  0.00           H  
HETATM  146  H78 UNL     1      11.789   2.799  -0.229  1.00  0.00           H  
CONECT    1    2   69   70   71
CONECT    2    3   67   72
CONECT    3    4
CONECT    4    5   63   73
CONECT    5    6
CONECT    6    7   61   74
CONECT    7    8   10   75
CONECT    8    9   76   77
CONECT    9   78
CONECT   10   11
CONECT   11   12   59   79
CONECT   12   13
CONECT   13   14   80   81
CONECT   14   15   57   82
CONECT   15   16
CONECT   16   17   53   83
CONECT   17   18
CONECT   18   19   19   20
CONECT   20   21   27   52
CONECT   21   22   84   85
CONECT   22   23   86   87
CONECT   23   24   25   26
CONECT   24   88   89   90
CONECT   25   91   92   93
CONECT   26   27   94   95
CONECT   27   28   96
CONECT   28   29   29   49
CONECT   29   30   97
CONECT   30   31   98   99
CONECT   31   32   47  100
CONECT   32   33   34   43
CONECT   33  101  102  103
CONECT   34   35  104  105
CONECT   35   36   37  106
CONECT   36  107
CONECT   37   38   39  108
CONECT   38  109
CONECT   39   40   41   43
CONECT   40  110  111  112
CONECT   41   42  113  114
CONECT   42  115
CONECT   43   44  116
CONECT   44   45   46  117
CONECT   45  118
CONECT   46   47  119  120
CONECT   47   48   49
CONECT   48  121  122  123
CONECT   49   50   51
CONECT   50  124  125  126
CONECT   51   52  127  128
CONECT   52  129  130
CONECT   53   54   55  131
CONECT   54  132
CONECT   55   56   57  133
CONECT   56  134
CONECT   57   58  135
CONECT   58  136
CONECT   59   60   61  137
CONECT   60  138
CONECT   61   62  139
CONECT   62  140
CONECT   63   64   65  141
CONECT   64  142
CONECT   65   66   67  143
CONECT   66  144
CONECT   67   68  145
CONECT   68  146
END
Download

SMILES for HMDB0029892 (Asiaticoside B)

CC1OC(OC2C(O)C(O)C(OCC3OC(OC(=O)C45CCC(C)(C)CC4C4=CCC6C7(C)CC(O)C(O)C(C)(CO)C7C(O)CC6(C)C4(C)CC5)C(O)C(O)C3O)OC2CO)C(O)C(O)C1O
Download

INCHI for HMDB0029892 (Asiaticoside B)

InChI=1S/C48H78O20/c1-20-28(53)30(55)33(58)40(64-20)67-36-25(17-49)65-39(35(60)32(36)57)63-18-26-29(54)31(56)34(59)41(66-26)68-42(62)48-12-10-43(2,3)14-22(48)21-8-9-27-44(4)15-24(52)38(61)45(5,19-50)37(44)23(51)16-47(27,7)46(21,6)11-13-48/h8,20,22-41,49-61H,9-19H2,1-7H3
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acidHMDB
Asiaticoside bMeSH
Chemical FormulaC48H78O20
Average Molecular Weight975.1209
Monoisotopic Molecular Weight974.508644936
IUPAC Name6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
Traditional Name6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
CAS Registry Number125265-68-1
SMILES
CC1OC(OC2C(O)C(O)C(OCC3OC(OC(=O)C45CCC(C)(C)CC4C4=CCC6C7(C)CC(O)C(O)C(C)(CO)C7C(O)CC6(C)C4(C)CC5)C(O)C(O)C3O)OC2CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C48H78O20/c1-20-28(53)30(55)33(58)40(64-20)67-36-25(17-49)65-39(35(60)32(36)57)63-18-26-29(54)31(56)34(59)41(66-26)68-42(62)48-12-10-43(2,3)14-22(48)21-8-9-27-44(4)15-24(52)38(61)45(5,19-50)37(44)23(51)16-47(27,7)46(21,6)11-13-48/h8,20,22-41,49-61H,9-19H2,1-7H3
InChI KeyNNWMHSNRRWMMBI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentTriterpene saponins
Alternative Parents
Substituents
  • Triterpene saponin
  • Triterpenoid
  • Oligosaccharide
  • 12-hydroxysteroid
  • Hydroxysteroid
  • 7-hydroxysteroid
  • Steroid
  • Glycosyl compound
  • O-glycosyl compound
  • Oxane
  • Cyclic alcohol
  • Secondary alcohol
  • Carboxylic acid ester
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Acetal
  • Carboxylic acid derivative
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Alcohol
  • Primary alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
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
Water Solubility1.67 g/LALOGPS
logP0.12ALOGPS
logP-1.8ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)11.75ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area335.44 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity234.07 m³·mol⁻¹ChemAxon
Polarizability103.21 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-326.18330932474
DeepCCS[M+Na]+300.22330932474
AllCCS[M+H]+299.232859911
AllCCS[M+H-H2O]+299.632859911
AllCCS[M+NH4]+298.732859911
AllCCS[M+Na]+298.632859911
AllCCS[M-H]-277.432859911
AllCCS[M+Na-2H]-283.632859911
AllCCS[M+HCOO]-290.432859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asiaticoside B 10V, Positive-QTOFsplash10-052r-0001920047-7400fd92bf774bb24c3e2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asiaticoside B 20V, Positive-QTOFsplash10-08g0-0201923072-890f9401ff184c3f285e2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asiaticoside B 40V, Positive-QTOFsplash10-08i9-1616930062-9a0fbbf58abfa47d1da32015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asiaticoside B 10V, Positive-QTOFsplash10-052r-0001920047-7400fd92bf774bb24c3e2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asiaticoside B 20V, Positive-QTOFsplash10-08g0-0201923072-890f9401ff184c3f285e2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asiaticoside B 40V, Positive-QTOFsplash10-08i9-1616930062-9a0fbbf58abfa47d1da32015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asiaticoside B 10V, Negative-QTOFsplash10-0pi9-1111731039-a32db3981f53b7f6cc5c2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asiaticoside B 20V, Negative-QTOFsplash10-0a4r-4724940168-85285d4b15913bdbe2fc2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asiaticoside B 40V, Negative-QTOFsplash10-0udi-6951280220-9278a9e2979f9c9ba58f2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asiaticoside B 10V, Negative-QTOFsplash10-0pi9-1111731039-a32db3981f53b7f6cc5c2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asiaticoside B 20V, Negative-QTOFsplash10-0a4r-4724940168-85285d4b15913bdbe2fc2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asiaticoside B 40V, Negative-QTOFsplash10-0udi-6951280220-9278a9e2979f9c9ba58f2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asiaticoside B 10V, Negative-QTOFsplash10-00dr-0000520009-bccce0bec37ff7eb12572021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asiaticoside B 20V, Negative-QTOFsplash10-002b-4500001769-d16efbe30c4c24cfe96c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asiaticoside B 40V, Negative-QTOFsplash10-0fki-9500814342-16b03b174375d66944762021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asiaticoside B 10V, Positive-QTOFsplash10-004i-0000100049-4b97375197bc519a4ea52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asiaticoside B 20V, Positive-QTOFsplash10-01ti-0302521094-36ca627cb5fff3c089b22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asiaticoside B 40V, Positive-QTOFsplash10-0pi0-6613291001-e6cd8bedc3497d534bed2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
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 IDFDB001129
KNApSAcK IDC00032743
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74962739
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1811981
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.