Hmdb loader

Showing metabocard for 1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester (HMDB0040401)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:56:07 UTC
Update Date2022-03-07 02:56:35 UTC
HMDB IDHMDB0040401
Secondary Accession Numbers
  • HMDB40401
Metabolite Identification
Common Name1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester
Description1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester, also known as 2-hydroxy-2-(4-tolyl)propanoic acid or alpha-hydroxy-alpha,4-dimethyl-(R)-benzeneacetic acid, belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. 1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563863546
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040401 (1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester)


  Mrv0541 05061311482D          

 80 87  0  0  0  0            999 V2000
    7.7456    1.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7583    2.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2458    6.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067   -2.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9184    9.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5402    8.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8803    5.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347    2.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411    2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5567    5.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385   -2.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7356    9.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8511    7.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6975    5.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507   -2.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2420   10.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039    6.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825   -1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0592   10.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0211    6.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9792    6.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3701    9.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4728    5.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6683    7.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3320    5.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6302    3.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8638    8.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6556    6.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8256    4.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6870   -3.4671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075   10.5366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7229    8.3569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0503    4.6746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4220    0.7409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751    1.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310   -2.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9311   11.0751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8930    7.1671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946   -1.7202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5656   10.8494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5275    6.9414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7964    6.4900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340   -0.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1874    9.3210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7837    5.1873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129    3.5719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3739    5.2131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582   -1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0465    8.8954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3447    6.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0084    4.9874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1747    8.0183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1492    5.4130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365    4.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 20  1  1  0  0  0  0
 20 13  1  0  0  0  0
 21  2  1  0  0  0  0
 21 20  2  0  0  0  0
 22  3  1  0  0  0  0
 23  4  1  0  0  0  0
 24  7  2  0  0  0  0
 24 14  1  0  0  0  0
 25 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26  8  1  0  0  0  0
 27  9  1  0  0  0  0
 27 22  1  0  0  0  0
 28 10  1  0  0  0  0
 28 26  1  0  0  0  0
 29 11  1  0  0  0  0
 29 26  1  0  0  0  0
 30 13  1  0  0  0  0
 30 22  1  0  0  0  0
 31 16  1  0  0  0  0
 32 17  1  0  0  0  0
 33 18  1  0  0  0  0
 34 19  1  0  0  0  0
 35 15  1  0  0  0  0
 36 31  1  0  0  0  0
 37 32  1  0  0  0  0
 38 34  1  0  0  0  0
 39 36  1  0  0  0  0
 40 37  1  0  0  0  0
 41 38  1  0  0  0  0
 43 39  1  0  0  0  0
 44 40  1  0  0  0  0
 45 42  1  0  0  0  0
 46 33  1  0  0  0  0
 46 42  1  0  0  0  0
 47 41  1  0  0  0  0
 48 21  1  0  0  0  0
 49 43  1  0  0  0  0
 50 44  1  0  0  0  0
 51 45  1  0  0  0  0
 52 47  1  0  0  0  0
 53  5  1  0  0  0  0
 53 12  1  0  0  0  0
 53 27  1  0  0  0  0
 53 28  1  0  0  0  0
 54  6  1  0  0  0  0
 54 24  1  0  0  0  0
 54 29  1  0  0  0  0
 54 35  1  0  0  0  0
 55 16  1  0  0  0  0
 56 17  1  0  0  0  0
 57 18  1  0  0  0  0
 58 23  2  0  0  0  0
 59 30  1  0  0  0  0
 60 35  1  0  0  0  0
 61 36  1  0  0  0  0
 62 37  1  0  0  0  0
 63 38  1  0  0  0  0
 64 39  1  0  0  0  0
 65 40  1  0  0  0  0
 66 41  1  0  0  0  0
 67 42  1  0  0  0  0
 68 43  1  0  0  0  0
 69 44  1  0  0  0  0
 70 45  1  0  0  0  0
 71 48  2  0  0  0  0
 72 19  1  0  0  0  0
 72 23  1  0  0  0  0
 73 25  1  0  0  0  0
 73 49  1  0  0  0  0
 74 31  1  0  0  0  0
 74 49  1  0  0  0  0
 75 32  1  0  0  0  0
 75 50  1  0  0  0  0
 76 33  1  0  0  0  0
 76 51  1  0  0  0  0
 77 34  1  0  0  0  0
 77 52  1  0  0  0  0
 78 46  1  0  0  0  0
 78 50  1  0  0  0  0
 79 47  1  0  0  0  0
 79 51  1  0  0  0  0
 80 48  1  0  0  0  0
 80 52  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040401 (1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester)

HMDB0040401
     RDKit          3D
1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 2...
166173  0  0  0  0  0  0  0  0999 V2000
   -3.0047   -4.5700   -5.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7534   -3.1854   -4.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5915   -2.7225   -4.4291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8140   -2.3724   -4.2960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7641   -1.0532   -3.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0390   -0.8907   -2.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0634    0.4189   -2.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4043    0.7692   -0.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5090    0.2941    0.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9340    1.1045    1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2843    2.3524    0.8778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0304    0.8056    2.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5758    1.9562    2.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5722   -0.4172    2.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.4505    3.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9017   -1.6216    1.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2289   -2.3329    0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4800   -3.4308    0.2379 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2453   -3.0075    1.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7207   -4.1141    2.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245   -3.4458    0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982   -4.2547    1.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5797   -4.2854    0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7113   -2.8284    0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6367   -2.2238   -0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0140   -2.8125   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0124   -1.9600   -0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8291   -0.7131   -1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9210    0.0418   -1.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2523    1.1023   -0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4818    1.6344   -0.8458 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4088    1.3489    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7896    2.5260    0.7626 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5954    3.3535    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8343    3.6802    0.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4319    4.3151    2.0641 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0509    2.8493   -1.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1576    3.5695   -1.7731 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4923    1.4021   -1.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8285    1.3435   -0.8510 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6113    0.6063   -0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3661    0.2577    0.8081 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0956    2.0176   -0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7588    1.4370   -0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8377    2.2857   -1.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5405    0.0145   -0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8904    0.0723   -2.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6389   -0.7455    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2861   -0.1528    0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2261   -1.0174    0.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2883   -2.3971    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1933   -2.4741   -1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7350    0.1214   -0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3213    0.5861    0.5474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6888    0.8446    0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4454    0.0119    1.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8249    0.1343    0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5208   -0.1848    2.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8933   -0.1200    2.1577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2091    1.4529    0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5267    1.7577    0.6421 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3024    1.8670   -0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3680    1.0139   -0.4327 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2360    1.3676    0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2653    0.3290    0.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0699    0.8423    1.9040 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9697    2.6331    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3342    2.4247   -1.2531 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9001    3.7227    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4712    4.8666   -0.4731 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7189    3.2863   -0.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9322    3.4967   -2.0610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3371    2.5827    0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4413    2.7212    2.2229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9167    2.3030    0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7115    2.9315   -0.7842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3869   -1.3708   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6223   -2.0474   -0.3767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5169   -1.8747   -1.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2508   -2.8604   -2.2191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0412   -4.6243   -5.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3301   -4.8395   -5.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9798   -5.2755   -4.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2455   -0.4390   -4.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7968   -0.6536   -3.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9632   -1.1529   -2.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5261    1.8712   -0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7195    2.8786    2.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160    1.8747    3.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2011    1.9179    3.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621   -0.1173    3.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2552   -1.4164    4.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0456    0.2944    4.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4857   -2.3591    2.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6219   -1.4029    0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5991   -1.7446    0.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0218   -3.6642   -0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6449   -2.2459    2.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5272   -5.0431    2.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5082   -4.3092    3.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1600   -3.7760    3.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1570   -4.1854    0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -3.6617    2.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0212   -5.2496    2.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4162   -4.8057    1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2974   -4.8200   -0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9198   -2.4157    1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3640   -2.4232   -1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0008   -3.8301   -0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2526   -2.9481    1.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0083   -2.3958   -0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8182   -0.5658   -1.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6184    0.6404   -2.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3185    0.5598    0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9375    0.7261    0.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0507    4.3075   -0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4938    4.4117    0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4264    2.7796    1.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1286    4.1675    2.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2630    2.9338   -2.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9755    3.0384   -1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4503    1.0237   -2.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1256    0.4437   -0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3791   -0.3433   -0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3027   -0.7227    1.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1329    2.6658   -1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2835    2.7623    0.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4433    1.4995    0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8504    3.1446   -0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6388    0.4666   -2.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0733    0.8448   -2.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5716   -0.8894   -2.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0934   -0.7002    1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8646    0.2400   -0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636    0.7606    0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5638   -1.0483    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2940   -0.4679    0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4770   -1.5585   -1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6653   -3.4095   -1.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042   -2.6263   -1.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4041    0.1130   -1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8907    0.5914   -0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1238   -0.6663    0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2530   -1.1998    2.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1289    0.5018    3.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2815   -0.9483    1.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0615    1.3601   -0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6482    1.6274   -1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7804    1.6823    1.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9217    0.0838    0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7978   -0.6094    1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0495    0.2612    2.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7952    2.8997    0.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8410    3.2094   -1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6666    3.9275    1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0937    5.6397    0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8713    3.9824   -0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2443    4.4381   -2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6779    3.5229    0.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5535    2.6263    2.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1881    2.7916    1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6516    3.9011   -0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9652   -1.4613    0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9287   -2.2007    0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6828   -2.4571   -1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2192   -2.6574   -2.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 30 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
  8 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 57 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 64 67  1  0
 67 68  1  0
 67 69  1  0
 69 70  1  0
 69 71  1  0
 71 72  1  0
 60 73  1  0
 73 74  1  0
 73 75  1  0
 75 76  1  0
 53 77  1  0
 77 78  1  0
 77 79  1  0
 79 80  1  0
 79  6  1  0
 51 21  1  0
 75 55  1  0
 51 24  1  0
 71 62  1  0
 48 25  1  0
 46 28  1  0
 41 32  1  0
  1 81  1  0
  1 82  1  0
  1 83  1  0
  5 84  1  0
  5 85  1  0
  6 86  1  0
  8 87  1  0
 13 88  1  0
 13 89  1  0
 13 90  1  0
 15 91  1  0
 15 92  1  0
 15 93  1  0
 16 94  1  0
 16 95  1  0
 17 96  1  0
 18 97  1  0
 19 98  1  0
 20 99  1  0
 20100  1  0
 20101  1  0
 21102  1  0
 22103  1  0
 22104  1  0
 23105  1  0
 23106  1  0
 24107  1  0
 25108  1  0
 26109  1  0
 26110  1  0
 27111  1  0
 29112  1  0
 29113  1  0
 30114  1  0
 32115  1  0
 34116  1  0
 35117  1  0
 35118  1  0
 36119  1  0
 37120  1  0
 38121  1  0
 39122  1  0
 40123  1  0
 41124  1  0
 42125  1  0
 43126  1  0
 43127  1  0
 44128  1  0
 45129  1  0
 47130  1  0
 47131  1  0
 47132  1  0
 48133  1  0
 49134  1  0
 49135  1  0
 50136  1  0
 50137  1  0
 52138  1  0
 52139  1  0
 52140  1  0
 53141  1  0
 55142  1  0
 57143  1  0
 58144  1  0
 58145  1  0
 59146  1  0
 60147  1  0
 62148  1  0
 64149  1  0
 65150  1  0
 65151  1  0
 66152  1  0
 67153  1  0
 68154  1  0
 69155  1  0
 70156  1  0
 71157  1  0
 72158  1  0
 73159  1  0
 74160  1  0
 75161  1  0
 76162  1  0
 77163  1  0
 78164  1  0
 79165  1  0
 80166  1  0
M  END
Download

3D SDF for HMDB0040401 (1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester)


  Mrv0541 05061311482D          

 80 87  0  0  0  0            999 V2000
    7.7456    1.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7583    2.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2458    6.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067   -2.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9184    9.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5402    8.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8803    5.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347    2.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411    2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5567    5.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385   -2.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7356    9.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8511    7.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6975    5.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507   -2.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2420   10.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039    6.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825   -1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0592   10.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0211    6.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9792    6.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3701    9.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4728    5.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6683    7.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3320    5.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6302    3.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8638    8.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6556    6.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8256    4.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6870   -3.4671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075   10.5366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7229    8.3569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0503    4.6746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4220    0.7409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751    1.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310   -2.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9311   11.0751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8930    7.1671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946   -1.7202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5656   10.8494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5275    6.9414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7964    6.4900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340   -0.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1874    9.3210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7837    5.1873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129    3.5719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3739    5.2131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582   -1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0465    8.8954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3447    6.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0084    4.9874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1747    8.0183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1492    5.4130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365    4.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 20  1  1  0  0  0  0
 20 13  1  0  0  0  0
 21  2  1  0  0  0  0
 21 20  2  0  0  0  0
 22  3  1  0  0  0  0
 23  4  1  0  0  0  0
 24  7  2  0  0  0  0
 24 14  1  0  0  0  0
 25 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26  8  1  0  0  0  0
 27  9  1  0  0  0  0
 27 22  1  0  0  0  0
 28 10  1  0  0  0  0
 28 26  1  0  0  0  0
 29 11  1  0  0  0  0
 29 26  1  0  0  0  0
 30 13  1  0  0  0  0
 30 22  1  0  0  0  0
 31 16  1  0  0  0  0
 32 17  1  0  0  0  0
 33 18  1  0  0  0  0
 34 19  1  0  0  0  0
 35 15  1  0  0  0  0
 36 31  1  0  0  0  0
 37 32  1  0  0  0  0
 38 34  1  0  0  0  0
 39 36  1  0  0  0  0
 40 37  1  0  0  0  0
 41 38  1  0  0  0  0
 43 39  1  0  0  0  0
 44 40  1  0  0  0  0
 45 42  1  0  0  0  0
 46 33  1  0  0  0  0
 46 42  1  0  0  0  0
 47 41  1  0  0  0  0
 48 21  1  0  0  0  0
 49 43  1  0  0  0  0
 50 44  1  0  0  0  0
 51 45  1  0  0  0  0
 52 47  1  0  0  0  0
 53  5  1  0  0  0  0
 53 12  1  0  0  0  0
 53 27  1  0  0  0  0
 53 28  1  0  0  0  0
 54  6  1  0  0  0  0
 54 24  1  0  0  0  0
 54 29  1  0  0  0  0
 54 35  1  0  0  0  0
 55 16  1  0  0  0  0
 56 17  1  0  0  0  0
 57 18  1  0  0  0  0
 58 23  2  0  0  0  0
 59 30  1  0  0  0  0
 60 35  1  0  0  0  0
 61 36  1  0  0  0  0
 62 37  1  0  0  0  0
 63 38  1  0  0  0  0
 64 39  1  0  0  0  0
 65 40  1  0  0  0  0
 66 41  1  0  0  0  0
 67 42  1  0  0  0  0
 68 43  1  0  0  0  0
 69 44  1  0  0  0  0
 70 45  1  0  0  0  0
 71 48  2  0  0  0  0
 72 19  1  0  0  0  0
 72 23  1  0  0  0  0
 73 25  1  0  0  0  0
 73 49  1  0  0  0  0
 74 31  1  0  0  0  0
 74 49  1  0  0  0  0
 75 32  1  0  0  0  0
 75 50  1  0  0  0  0
 76 33  1  0  0  0  0
 76 51  1  0  0  0  0
 77 34  1  0  0  0  0
 77 52  1  0  0  0  0
 78 46  1  0  0  0  0
 78 50  1  0  0  0  0
 79 47  1  0  0  0  0
 79 51  1  0  0  0  0
 80 48  1  0  0  0  0
 80 52  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040401

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C(O)C\C(C)=C(\C)C(=O)OC1OC(COC(C)=O)C(O)C(O)C1OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C1CCC2C3CC=C4CC(CC(O)C4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C54H86O26/c1-20(13-30(59)22(3)27-9-10-28-26-8-7-24-14-25(73-49-43(68)39(64)36(61)31(16-55)74-49)15-35(60)54(24,6)29(26)11-12-53(27,28)5)21(2)48(71)80-52-47(41(66)38(63)34(77-52)19-72-23(4)58)79-51-45(70)42(67)46(33(18-57)76-51)78-50-44(69)40(65)37(62)32(17-56)75-50/h7,22,25-47,49-52,55-57,59-70H,8-19H2,1-6H3/b21-20-

> <INCHI_KEY>
TWYKVNVZQJGURA-MRCUWXFGSA-N

> <FORMULA>
C54H86O26

> <MOLECULAR_WEIGHT>
1151.245

> <EXACT_MASS>
1150.540732924

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
119.47404057260698

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(acetyloxy)methyl]-3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (2Z)-5-hydroxy-6-(3-hydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)-2,3-dimethylhept-2-enoate

> <ALOGPS_LOGP>
-1.37

> <JCHEM_LOGP>
-3.376122736666667

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.1838188433116

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.750329148131375

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6494023343121125

> <JCHEM_POLAR_SURFACE_AREA>
420.66000000000014

> <JCHEM_REFRACTIVITY>
269.3527

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(acetyloxy)methyl]-3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (2Z)-5-hydroxy-6-(3-hydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)-2,3-dimethylhept-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0040401 (1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester)

HMDB0040401
     RDKit          3D
1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 2...
166173  0  0  0  0  0  0  0  0999 V2000
   -3.0047   -4.5700   -5.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7534   -3.1854   -4.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5915   -2.7225   -4.4291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8140   -2.3724   -4.2960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7641   -1.0532   -3.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0390   -0.8907   -2.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0634    0.4189   -2.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4043    0.7692   -0.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5090    0.2941    0.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9340    1.1045    1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2843    2.3524    0.8778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0304    0.8056    2.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5758    1.9562    2.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5722   -0.4172    2.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.4505    3.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9017   -1.6216    1.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2289   -2.3329    0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4800   -3.4308    0.2379 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2453   -3.0075    1.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7207   -4.1141    2.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245   -3.4458    0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982   -4.2547    1.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5797   -4.2854    0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7113   -2.8284    0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6367   -2.2238   -0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0140   -2.8125   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0124   -1.9600   -0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8291   -0.7131   -1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9210    0.0418   -1.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2523    1.1023   -0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4818    1.6344   -0.8458 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4088    1.3489    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7896    2.5260    0.7626 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5954    3.3535    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8343    3.6802    0.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4319    4.3151    2.0641 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0509    2.8493   -1.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1576    3.5695   -1.7731 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4923    1.4021   -1.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8285    1.3435   -0.8510 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6113    0.6063   -0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3661    0.2577    0.8081 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0956    2.0176   -0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7588    1.4370   -0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8377    2.2857   -1.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5405    0.0145   -0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8904    0.0723   -2.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6389   -0.7455    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2861   -0.1528    0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2261   -1.0174    0.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2883   -2.3971    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1933   -2.4741   -1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7350    0.1214   -0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3213    0.5861    0.5474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6888    0.8446    0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4454    0.0119    1.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8249    0.1343    0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5208   -0.1848    2.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8933   -0.1200    2.1577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2091    1.4529    0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5267    1.7577    0.6421 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3024    1.8670   -0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3680    1.0139   -0.4327 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2360    1.3676    0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2653    0.3290    0.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0699    0.8423    1.9040 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9697    2.6331    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3342    2.4247   -1.2531 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9001    3.7227    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4712    4.8666   -0.4731 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7189    3.2863   -0.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9322    3.4967   -2.0610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3371    2.5827    0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4413    2.7212    2.2229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9167    2.3030    0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7115    2.9315   -0.7842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3869   -1.3708   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6223   -2.0474   -0.3767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5169   -1.8747   -1.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2508   -2.8604   -2.2191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0412   -4.6243   -5.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3301   -4.8395   -5.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9798   -5.2755   -4.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2455   -0.4390   -4.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7968   -0.6536   -3.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9632   -1.1529   -2.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5261    1.8712   -0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7195    2.8786    2.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160    1.8747    3.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2011    1.9179    3.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621   -0.1173    3.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2552   -1.4164    4.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0456    0.2944    4.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4857   -2.3591    2.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6219   -1.4029    0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5991   -1.7446    0.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0218   -3.6642   -0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6449   -2.2459    2.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5272   -5.0431    2.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5082   -4.3092    3.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1600   -3.7760    3.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1570   -4.1854    0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -3.6617    2.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0212   -5.2496    2.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4162   -4.8057    1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2974   -4.8200   -0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9198   -2.4157    1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3640   -2.4232   -1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0008   -3.8301   -0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2526   -2.9481    1.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0083   -2.3958   -0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8182   -0.5658   -1.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6184    0.6404   -2.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3185    0.5598    0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9375    0.7261    0.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0507    4.3075   -0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4938    4.4117    0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4264    2.7796    1.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1286    4.1675    2.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2630    2.9338   -2.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9755    3.0384   -1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4503    1.0237   -2.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1256    0.4437   -0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3791   -0.3433   -0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3027   -0.7227    1.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1329    2.6658   -1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2835    2.7623    0.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4433    1.4995    0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8504    3.1446   -0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6388    0.4666   -2.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0733    0.8448   -2.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5716   -0.8894   -2.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0934   -0.7002    1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8646    0.2400   -0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636    0.7606    0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5638   -1.0483    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2940   -0.4679    0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4770   -1.5585   -1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6653   -3.4095   -1.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042   -2.6263   -1.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4041    0.1130   -1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8907    0.5914   -0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1238   -0.6663    0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2530   -1.1998    2.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1289    0.5018    3.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2815   -0.9483    1.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0615    1.3601   -0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6482    1.6274   -1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7804    1.6823    1.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9217    0.0838    0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7978   -0.6094    1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0495    0.2612    2.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7952    2.8997    0.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8410    3.2094   -1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6666    3.9275    1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0937    5.6397    0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8713    3.9824   -0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2443    4.4381   -2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6779    3.5229    0.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5535    2.6263    2.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1881    2.7916    1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6516    3.9011   -0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9652   -1.4613    0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9287   -2.2007    0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6828   -2.4571   -1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2192   -2.6574   -2.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 30 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
  8 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 57 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 64 67  1  0
 67 68  1  0
 67 69  1  0
 69 70  1  0
 69 71  1  0
 71 72  1  0
 60 73  1  0
 73 74  1  0
 73 75  1  0
 75 76  1  0
 53 77  1  0
 77 78  1  0
 77 79  1  0
 79 80  1  0
 79  6  1  0
 51 21  1  0
 75 55  1  0
 51 24  1  0
 71 62  1  0
 48 25  1  0
 46 28  1  0
 41 32  1  0
  1 81  1  0
  1 82  1  0
  1 83  1  0
  5 84  1  0
  5 85  1  0
  6 86  1  0
  8 87  1  0
 13 88  1  0
 13 89  1  0
 13 90  1  0
 15 91  1  0
 15 92  1  0
 15 93  1  0
 16 94  1  0
 16 95  1  0
 17 96  1  0
 18 97  1  0
 19 98  1  0
 20 99  1  0
 20100  1  0
 20101  1  0
 21102  1  0
 22103  1  0
 22104  1  0
 23105  1  0
 23106  1  0
 24107  1  0
 25108  1  0
 26109  1  0
 26110  1  0
 27111  1  0
 29112  1  0
 29113  1  0
 30114  1  0
 32115  1  0
 34116  1  0
 35117  1  0
 35118  1  0
 36119  1  0
 37120  1  0
 38121  1  0
 39122  1  0
 40123  1  0
 41124  1  0
 42125  1  0
 43126  1  0
 43127  1  0
 44128  1  0
 45129  1  0
 47130  1  0
 47131  1  0
 47132  1  0
 48133  1  0
 49134  1  0
 49135  1  0
 50136  1  0
 50137  1  0
 52138  1  0
 52139  1  0
 52140  1  0
 53141  1  0
 55142  1  0
 57143  1  0
 58144  1  0
 58145  1  0
 59146  1  0
 60147  1  0
 62148  1  0
 64149  1  0
 65150  1  0
 65151  1  0
 66152  1  0
 67153  1  0
 68154  1  0
 69155  1  0
 70156  1  0
 71157  1  0
 72158  1  0
 73159  1  0
 74160  1  0
 75161  1  0
 76162  1  0
 77163  1  0
 78164  1  0
 79165  1  0
 80166  1  0
M  END
Download

PDB for HMDB0040401 (1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      14.458   2.388   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.349   4.820   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.302   4.447   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.925  11.368   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.069   3.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.373   2.489   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.319  -1.585   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.835  -1.314   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.365   0.325   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.090  -0.539   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.889   2.761   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.405   3.032   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.353   4.025   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.811  -0.678   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.341   1.947   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.759  -5.024   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.648  18.242   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.808  15.389   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.977  10.947   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.878   3.815   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.823   5.030   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.882   3.020   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.506   9.942   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.182   0.499   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.358   0.135   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.937   1.804   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.874   0.406   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.366   1.312   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.407   2.809   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.752  -3.846   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.173  18.031   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.389  13.962   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.502  10.736   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.857   2.218   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.268  -4.117   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      19.118  19.247   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.447  11.952   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.261  -2.940   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      20.644  19.036   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.973  11.741   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      20.495  12.325   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.737  -1.492   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      21.224  17.610   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      19.549  11.109   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      19.914  13.752   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      15.553  10.315   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.243   6.457   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.222  -1.221   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      20.279  16.394   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      18.024  11.320   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      14.608   9.099   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.397   1.854   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.850   1.041   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -1.282  -6.472   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      16.067  19.668   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      16.283  15.600   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       7.561   8.726   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      11.988   1.383   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       2.380   3.667   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -3.791  -5.566   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      18.538  20.674   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      12.867  13.379   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -5.777  -3.211   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      21.589  20.252   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      15.918  12.957   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      22.020  12.115   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -4.730  -0.314   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      22.750  17.399   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      20.130   9.683   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      12.717   6.668   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      10.031   9.731   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      -1.698   0.228   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      -1.229  -2.398   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      18.753  16.605   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      17.443  12.747   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      13.082   9.310   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      20.859  14.967   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      17.079  10.104   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      15.188   7.673   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   21                                                            
CONECT    3   22                                                            
CONECT    4   23                                                            
CONECT    5   53                                                            
CONECT    6   54                                                            
CONECT    7    8   24                                                       
CONECT    8    7   26                                                       
CONECT    9   10   27                                                       
CONECT   10    9   28                                                       
CONECT   11   12   29                                                       
CONECT   12   11   53                                                       
CONECT   13   20   30                                                       
CONECT   14   24   25                                                       
CONECT   15   25   35                                                       
CONECT   16   31   55                                                       
CONECT   17   32   56                                                       
CONECT   18   33   57                                                       
CONECT   19   34   72                                                       
CONECT   20    1   13   21                                                  
CONECT   21    2   20   48                                                  
CONECT   22    3   27   30                                                  
CONECT   23    4   58   72                                                  
CONECT   24    7   14   54                                                  
CONECT   25   14   15   73                                                  
CONECT   26    8   28   29                                                  
CONECT   27    9   22   53                                                  
CONECT   28   10   26   53                                                  
CONECT   29   11   26   54                                                  
CONECT   30   13   22   59                                                  
CONECT   31   16   36   74                                                  
CONECT   32   17   37   75                                                  
CONECT   33   18   46   76                                                  
CONECT   34   19   38   77                                                  
CONECT   35   15   54   60                                                  
CONECT   36   31   39   61                                                  
CONECT   37   32   40   62                                                  
CONECT   38   34   41   63                                                  
CONECT   39   36   43   64                                                  
CONECT   40   37   44   65                                                  
CONECT   41   38   47   66                                                  
CONECT   42   45   46   67                                                  
CONECT   43   39   49   68                                                  
CONECT   44   40   50   69                                                  
CONECT   45   42   51   70                                                  
CONECT   46   33   42   78                                                  
CONECT   47   41   52   79                                                  
CONECT   48   21   71   80                                                  
CONECT   49   43   73   74                                                  
CONECT   50   44   75   78                                                  
CONECT   51   45   76   79                                                  
CONECT   52   47   77   80                                                  
CONECT   53    5   12   27   28                                             
CONECT   54    6   24   29   35                                             
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   23                                                            
CONECT   59   30                                                            
CONECT   60   35                                                            
CONECT   61   36                                                            
CONECT   62   37                                                            
CONECT   63   38                                                            
CONECT   64   39                                                            
CONECT   65   40                                                            
CONECT   66   41                                                            
CONECT   67   42                                                            
CONECT   68   43                                                            
CONECT   69   44                                                            
CONECT   70   45                                                            
CONECT   71   48                                                            
CONECT   72   19   23                                                       
CONECT   73   25   49                                                       
CONECT   74   31   49                                                       
CONECT   75   32   50                                                       
CONECT   76   33   51                                                       
CONECT   77   34   52                                                       
CONECT   78   46   50                                                       
CONECT   79   47   51                                                       
CONECT   80   48   52                                                       
MASTER        0    0    0    0    0    0    0    0   80    0  174    0
END
Download

3D PDB for HMDB0040401 (1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester)

COMPND    HMDB0040401
HETATM    1  C1  UNL     1      -3.005  -4.570  -5.046  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.753  -3.185  -4.579  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.592  -2.722  -4.429  1.00  0.00           O  
HETATM    4  O2  UNL     1      -3.814  -2.372  -4.296  1.00  0.00           O  
HETATM    5  C3  UNL     1      -3.764  -1.053  -3.847  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.039  -0.891  -2.515  1.00  0.00           C  
HETATM    7  O3  UNL     1      -3.063   0.419  -2.190  1.00  0.00           O  
HETATM    8  C5  UNL     1      -3.404   0.769  -0.928  1.00  0.00           C  
HETATM    9  O4  UNL     1      -2.509   0.294   0.086  1.00  0.00           O  
HETATM   10  C6  UNL     1      -1.934   1.105   1.016  1.00  0.00           C  
HETATM   11  O5  UNL     1      -2.284   2.352   0.878  1.00  0.00           O  
HETATM   12  C7  UNL     1      -1.030   0.806   2.097  1.00  0.00           C  
HETATM   13  C8  UNL     1      -0.576   1.956   2.988  1.00  0.00           C  
HETATM   14  C9  UNL     1      -0.572  -0.417   2.355  1.00  0.00           C  
HETATM   15  C10 UNL     1       0.357  -0.451   3.553  1.00  0.00           C  
HETATM   16  C11 UNL     1      -0.902  -1.622   1.599  1.00  0.00           C  
HETATM   17  C12 UNL     1       0.229  -2.333   0.913  1.00  0.00           C  
HETATM   18  O6  UNL     1      -0.480  -3.431   0.238  1.00  0.00           O  
HETATM   19  C13 UNL     1       1.245  -3.007   1.718  1.00  0.00           C  
HETATM   20  C14 UNL     1       0.721  -4.114   2.611  1.00  0.00           C  
HETATM   21  C15 UNL     1       2.424  -3.446   0.936  1.00  0.00           C  
HETATM   22  C16 UNL     1       3.398  -4.255   1.853  1.00  0.00           C  
HETATM   23  C17 UNL     1       4.580  -4.285   0.838  1.00  0.00           C  
HETATM   24  C18 UNL     1       4.711  -2.828   0.730  1.00  0.00           C  
HETATM   25  C19 UNL     1       5.637  -2.224  -0.256  1.00  0.00           C  
HETATM   26  C20 UNL     1       7.014  -2.813  -0.055  1.00  0.00           C  
HETATM   27  C21 UNL     1       8.012  -1.960  -0.695  1.00  0.00           C  
HETATM   28  C22 UNL     1       7.829  -0.713  -1.054  1.00  0.00           C  
HETATM   29  C23 UNL     1       8.921   0.042  -1.693  1.00  0.00           C  
HETATM   30  C24 UNL     1       9.252   1.102  -0.614  1.00  0.00           C  
HETATM   31  O7  UNL     1      10.482   1.634  -0.846  1.00  0.00           O  
HETATM   32  C25 UNL     1      11.409   1.349   0.156  1.00  0.00           C  
HETATM   33  O8  UNL     1      11.790   2.526   0.763  1.00  0.00           O  
HETATM   34  C26 UNL     1      12.595   3.353   0.040  1.00  0.00           C  
HETATM   35  C27 UNL     1      13.834   3.680   0.866  1.00  0.00           C  
HETATM   36  O9  UNL     1      13.432   4.315   2.064  1.00  0.00           O  
HETATM   37  C28 UNL     1      13.051   2.849  -1.287  1.00  0.00           C  
HETATM   38  O10 UNL     1      14.158   3.569  -1.773  1.00  0.00           O  
HETATM   39  C29 UNL     1      13.492   1.402  -1.238  1.00  0.00           C  
HETATM   40  O11 UNL     1      14.829   1.344  -0.851  1.00  0.00           O  
HETATM   41  C30 UNL     1      12.611   0.606  -0.311  1.00  0.00           C  
HETATM   42  O12 UNL     1      13.366   0.258   0.808  1.00  0.00           O  
HETATM   43  C31 UNL     1       8.096   2.018  -0.552  1.00  0.00           C  
HETATM   44  C32 UNL     1       6.759   1.437  -0.411  1.00  0.00           C  
HETATM   45  O13 UNL     1       5.838   2.286  -1.071  1.00  0.00           O  
HETATM   46  C33 UNL     1       6.540   0.015  -0.841  1.00  0.00           C  
HETATM   47  C34 UNL     1       5.890   0.072  -2.209  1.00  0.00           C  
HETATM   48  C35 UNL     1       5.639  -0.745   0.081  1.00  0.00           C  
HETATM   49  C36 UNL     1       4.286  -0.153   0.164  1.00  0.00           C  
HETATM   50  C37 UNL     1       3.226  -1.017   0.830  1.00  0.00           C  
HETATM   51  C38 UNL     1       3.288  -2.397   0.317  1.00  0.00           C  
HETATM   52  C39 UNL     1       3.193  -2.474  -1.202  1.00  0.00           C  
HETATM   53  C40 UNL     1      -4.735   0.121  -0.605  1.00  0.00           C  
HETATM   54  O14 UNL     1      -5.321   0.586   0.547  1.00  0.00           O  
HETATM   55  C41 UNL     1      -6.689   0.845   0.267  1.00  0.00           C  
HETATM   56  O15 UNL     1      -7.445   0.012   1.076  1.00  0.00           O  
HETATM   57  C42 UNL     1      -8.825   0.134   0.913  1.00  0.00           C  
HETATM   58  C43 UNL     1      -9.521  -0.185   2.237  1.00  0.00           C  
HETATM   59  O16 UNL     1     -10.893  -0.120   2.158  1.00  0.00           O  
HETATM   60  C44 UNL     1      -9.209   1.453   0.331  1.00  0.00           C  
HETATM   61  O17 UNL     1     -10.527   1.758   0.642  1.00  0.00           O  
HETATM   62  C45 UNL     1     -11.302   1.867  -0.520  1.00  0.00           C  
HETATM   63  O18 UNL     1     -12.368   1.014  -0.433  1.00  0.00           O  
HETATM   64  C46 UNL     1     -13.236   1.368   0.552  1.00  0.00           C  
HETATM   65  C47 UNL     1     -14.265   0.329   0.883  1.00  0.00           C  
HETATM   66  O19 UNL     1     -15.070   0.842   1.904  1.00  0.00           O  
HETATM   67  C48 UNL     1     -13.970   2.633   0.072  1.00  0.00           C  
HETATM   68  O20 UNL     1     -14.334   2.425  -1.253  1.00  0.00           O  
HETATM   69  C49 UNL     1     -12.900   3.723   0.101  1.00  0.00           C  
HETATM   70  O21 UNL     1     -13.471   4.867  -0.473  1.00  0.00           O  
HETATM   71  C50 UNL     1     -11.719   3.286  -0.690  1.00  0.00           C  
HETATM   72  O22 UNL     1     -11.932   3.497  -2.061  1.00  0.00           O  
HETATM   73  C51 UNL     1      -8.337   2.583   0.848  1.00  0.00           C  
HETATM   74  O23 UNL     1      -8.441   2.721   2.223  1.00  0.00           O  
HETATM   75  C52 UNL     1      -6.917   2.303   0.465  1.00  0.00           C  
HETATM   76  O24 UNL     1      -6.711   2.931  -0.784  1.00  0.00           O  
HETATM   77  C53 UNL     1      -4.387  -1.371  -0.436  1.00  0.00           C  
HETATM   78  O25 UNL     1      -5.622  -2.047  -0.377  1.00  0.00           O  
HETATM   79  C54 UNL     1      -3.517  -1.875  -1.512  1.00  0.00           C  
HETATM   80  O26 UNL     1      -4.251  -2.860  -2.219  1.00  0.00           O  
HETATM   81  H1  UNL     1      -4.041  -4.624  -5.489  1.00  0.00           H  
HETATM   82  H2  UNL     1      -2.330  -4.840  -5.883  1.00  0.00           H  
HETATM   83  H3  UNL     1      -2.980  -5.276  -4.201  1.00  0.00           H  
HETATM   84  H4  UNL     1      -3.246  -0.439  -4.629  1.00  0.00           H  
HETATM   85  H5  UNL     1      -4.797  -0.654  -3.788  1.00  0.00           H  
HETATM   86  H6  UNL     1      -1.963  -1.153  -2.748  1.00  0.00           H  
HETATM   87  H7  UNL     1      -3.526   1.871  -0.854  1.00  0.00           H  
HETATM   88  H8  UNL     1      -0.720   2.879   2.426  1.00  0.00           H  
HETATM   89  H9  UNL     1       0.516   1.875   3.185  1.00  0.00           H  
HETATM   90  H10 UNL     1      -1.201   1.918   3.897  1.00  0.00           H  
HETATM   91  H11 UNL     1       1.362  -0.117   3.326  1.00  0.00           H  
HETATM   92  H12 UNL     1       0.255  -1.416   4.079  1.00  0.00           H  
HETATM   93  H13 UNL     1      -0.046   0.294   4.319  1.00  0.00           H  
HETATM   94  H14 UNL     1      -1.486  -2.359   2.252  1.00  0.00           H  
HETATM   95  H15 UNL     1      -1.622  -1.403   0.808  1.00  0.00           H  
HETATM   96  H16 UNL     1       0.599  -1.745   0.099  1.00  0.00           H  
HETATM   97  H17 UNL     1       0.022  -3.664  -0.564  1.00  0.00           H  
HETATM   98  H18 UNL     1       1.645  -2.246   2.465  1.00  0.00           H  
HETATM   99  H19 UNL     1       0.527  -5.043   2.057  1.00  0.00           H  
HETATM  100  H20 UNL     1       1.508  -4.309   3.378  1.00  0.00           H  
HETATM  101  H21 UNL     1      -0.160  -3.776   3.172  1.00  0.00           H  
HETATM  102  H22 UNL     1       2.157  -4.185   0.167  1.00  0.00           H  
HETATM  103  H23 UNL     1       3.760  -3.662   2.682  1.00  0.00           H  
HETATM  104  H24 UNL     1       3.021  -5.250   2.057  1.00  0.00           H  
HETATM  105  H25 UNL     1       5.416  -4.806   1.352  1.00  0.00           H  
HETATM  106  H26 UNL     1       4.297  -4.820  -0.068  1.00  0.00           H  
HETATM  107  H27 UNL     1       4.920  -2.416   1.751  1.00  0.00           H  
HETATM  108  H28 UNL     1       5.364  -2.423  -1.289  1.00  0.00           H  
HETATM  109  H29 UNL     1       7.001  -3.830  -0.537  1.00  0.00           H  
HETATM  110  H30 UNL     1       7.253  -2.948   1.022  1.00  0.00           H  
HETATM  111  H31 UNL     1       9.008  -2.396  -0.896  1.00  0.00           H  
HETATM  112  H32 UNL     1       9.818  -0.566  -1.928  1.00  0.00           H  
HETATM  113  H33 UNL     1       8.618   0.640  -2.573  1.00  0.00           H  
HETATM  114  H34 UNL     1       9.318   0.560   0.378  1.00  0.00           H  
HETATM  115  H35 UNL     1      10.938   0.726   0.968  1.00  0.00           H  
HETATM  116  H36 UNL     1      12.051   4.307  -0.121  1.00  0.00           H  
HETATM  117  H37 UNL     1      14.494   4.412   0.354  1.00  0.00           H  
HETATM  118  H38 UNL     1      14.426   2.780   1.066  1.00  0.00           H  
HETATM  119  H39 UNL     1      14.129   4.167   2.781  1.00  0.00           H  
HETATM  120  H40 UNL     1      12.263   2.934  -2.056  1.00  0.00           H  
HETATM  121  H41 UNL     1      14.975   3.038  -1.804  1.00  0.00           H  
HETATM  122  H42 UNL     1      13.450   1.024  -2.291  1.00  0.00           H  
HETATM  123  H43 UNL     1      15.126   0.444  -0.603  1.00  0.00           H  
HETATM  124  H44 UNL     1      12.379  -0.343  -0.834  1.00  0.00           H  
HETATM  125  H45 UNL     1      13.303  -0.723   1.010  1.00  0.00           H  
HETATM  126  H46 UNL     1       8.133   2.666  -1.478  1.00  0.00           H  
HETATM  127  H47 UNL     1       8.284   2.762   0.280  1.00  0.00           H  
HETATM  128  H48 UNL     1       6.443   1.500   0.669  1.00  0.00           H  
HETATM  129  H49 UNL     1       5.850   3.145  -0.547  1.00  0.00           H  
HETATM  130  H50 UNL     1       6.639   0.467  -2.969  1.00  0.00           H  
HETATM  131  H51 UNL     1       5.073   0.845  -2.260  1.00  0.00           H  
HETATM  132  H52 UNL     1       5.572  -0.889  -2.604  1.00  0.00           H  
HETATM  133  H53 UNL     1       6.093  -0.700   1.119  1.00  0.00           H  
HETATM  134  H54 UNL     1       3.865   0.240  -0.785  1.00  0.00           H  
HETATM  135  H55 UNL     1       4.364   0.761   0.829  1.00  0.00           H  
HETATM  136  H56 UNL     1       3.564  -1.048   1.915  1.00  0.00           H  
HETATM  137  H57 UNL     1       2.294  -0.468   0.719  1.00  0.00           H  
HETATM  138  H58 UNL     1       3.477  -1.558  -1.708  1.00  0.00           H  
HETATM  139  H59 UNL     1       3.665  -3.410  -1.597  1.00  0.00           H  
HETATM  140  H60 UNL     1       2.104  -2.626  -1.435  1.00  0.00           H  
HETATM  141  H61 UNL     1      -5.404   0.113  -1.499  1.00  0.00           H  
HETATM  142  H62 UNL     1      -6.891   0.591  -0.784  1.00  0.00           H  
HETATM  143  H63 UNL     1      -9.124  -0.666   0.206  1.00  0.00           H  
HETATM  144  H64 UNL     1      -9.253  -1.200   2.586  1.00  0.00           H  
HETATM  145  H65 UNL     1      -9.129   0.502   3.043  1.00  0.00           H  
HETATM  146  H66 UNL     1     -11.281  -0.948   1.789  1.00  0.00           H  
HETATM  147  H67 UNL     1      -9.062   1.360  -0.778  1.00  0.00           H  
HETATM  148  H68 UNL     1     -10.648   1.627  -1.418  1.00  0.00           H  
HETATM  149  H69 UNL     1     -12.780   1.682   1.518  1.00  0.00           H  
HETATM  150  H70 UNL     1     -14.922   0.084   0.030  1.00  0.00           H  
HETATM  151  H71 UNL     1     -13.798  -0.609   1.263  1.00  0.00           H  
HETATM  152  H72 UNL     1     -15.050   0.261   2.703  1.00  0.00           H  
HETATM  153  H73 UNL     1     -14.795   2.900   0.738  1.00  0.00           H  
HETATM  154  H74 UNL     1     -14.841   3.209  -1.594  1.00  0.00           H  
HETATM  155  H75 UNL     1     -12.667   3.927   1.154  1.00  0.00           H  
HETATM  156  H76 UNL     1     -13.094   5.640   0.019  1.00  0.00           H  
HETATM  157  H77 UNL     1     -10.871   3.982  -0.432  1.00  0.00           H  
HETATM  158  H78 UNL     1     -12.244   4.438  -2.152  1.00  0.00           H  
HETATM  159  H79 UNL     1      -8.678   3.523   0.387  1.00  0.00           H  
HETATM  160  H80 UNL     1      -7.553   2.626   2.636  1.00  0.00           H  
HETATM  161  H81 UNL     1      -6.188   2.792   1.142  1.00  0.00           H  
HETATM  162  H82 UNL     1      -6.652   3.901  -0.708  1.00  0.00           H  
HETATM  163  H83 UNL     1      -3.965  -1.461   0.580  1.00  0.00           H  
HETATM  164  H84 UNL     1      -5.929  -2.201   0.533  1.00  0.00           H  
HETATM  165  H85 UNL     1      -2.683  -2.457  -1.058  1.00  0.00           H  
HETATM  166  H86 UNL     1      -5.219  -2.657  -2.158  1.00  0.00           H  
CONECT    1    2   81   82   83
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   84   85
CONECT    6    7   79   86
CONECT    7    8
CONECT    8    9   53   87
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   14   14
CONECT   13   88   89   90
CONECT   14   15   16
CONECT   15   91   92   93
CONECT   16   17   94   95
CONECT   17   18   19   96
CONECT   18   97
CONECT   19   20   21   98
CONECT   20   99  100  101
CONECT   21   22   51  102
CONECT   22   23  103  104
CONECT   23   24  105  106
CONECT   24   25   51  107
CONECT   25   26   48  108
CONECT   26   27  109  110
CONECT   27   28   28  111
CONECT   28   29   46
CONECT   29   30  112  113
CONECT   30   31   43  114
CONECT   31   32
CONECT   32   33   41  115
CONECT   33   34
CONECT   34   35   37  116
CONECT   35   36  117  118
CONECT   36  119
CONECT   37   38   39  120
CONECT   38  121
CONECT   39   40   41  122
CONECT   40  123
CONECT   41   42  124
CONECT   42  125
CONECT   43   44  126  127
CONECT   44   45   46  128
CONECT   45  129
CONECT   46   47   48
CONECT   47  130  131  132
CONECT   48   49  133
CONECT   49   50  134  135
CONECT   50   51  136  137
CONECT   51   52
CONECT   52  138  139  140
CONECT   53   54   77  141
CONECT   54   55
CONECT   55   56   75  142
CONECT   56   57
CONECT   57   58   60  143
CONECT   58   59  144  145
CONECT   59  146
CONECT   60   61   73  147
CONECT   61   62
CONECT   62   63   71  148
CONECT   63   64
CONECT   64   65   67  149
CONECT   65   66  150  151
CONECT   66  152
CONECT   67   68   69  153
CONECT   68  154
CONECT   69   70   71  155
CONECT   70  156
CONECT   71   72  157
CONECT   72  158
CONECT   73   74   75  159
CONECT   74  160
CONECT   75   76  161
CONECT   76  162
CONECT   77   78   79  163
CONECT   78  164
CONECT   79   80  165
CONECT   80  166
END
Download

SMILES for HMDB0040401 (1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester)

CC(C(O)C\C(C)=C(\C)C(=O)OC1OC(COC(C)=O)C(O)C(O)C1OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C1CCC2C3CC=C4CC(CC(O)C4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O
Download

INCHI for HMDB0040401 (1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester)

InChI=1S/C54H86O26/c1-20(13-30(59)22(3)27-9-10-28-26-8-7-24-14-25(73-49-43(68)39(64)36(61)31(16-55)74-49)15-35(60)54(24,6)29(26)11-12-53(27,28)5)21(2)48(71)80-52-47(41(66)38(63)34(77-52)19-72-23(4)58)79-51-45(70)42(67)46(33(18-57)76-51)78-50-44(69)40(65)37(62)32(17-56)75-50/h7,22,25-47,49-52,55-57,59-70H,8-19H2,1-6H3/b21-20-
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1a,3b,22R-Trihydroxyergosta-5,24E-dien-26-Oate 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] esterGenerator
1a,3b,22R-Trihydroxyergosta-5,24E-dien-26-Oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] esterGenerator
1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-Oate 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] esterGenerator
1Α,3β,22R-trihydroxyergosta-5,24E-dien-26-Oate 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] esterGenerator
1Α,3β,22R-trihydroxyergosta-5,24E-dien-26-Oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] esterGenerator
2-Hydroxy-2-(4-tolyl)propanoic acidHMDB
2-Hydroxy-2-(p-tolyl)propanoic acidHMDB
2-Hydroxy-2-p-tolyl-propionic acidHMDB
alpha-Hydroxy-alpha,4-dimethyl-(R)-benzeneacetic acidHMDB
alpha-Hydroxy-alpha,4-dimethyl-benzeneacetic acidHMDB
6-[(Acetyloxy)methyl]-3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (2Z)-5-hydroxy-6-(3-hydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)-2,3-dimethylhept-2-enoic acidGenerator
Chemical FormulaC54H86O26
Average Molecular Weight1151.245
Monoisotopic Molecular Weight1150.540732924
IUPAC Name6-[(acetyloxy)methyl]-3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (2Z)-5-hydroxy-6-(3-hydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)-2,3-dimethylhept-2-enoate
Traditional Name6-[(acetyloxy)methyl]-3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (2Z)-5-hydroxy-6-(3-hydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)-2,3-dimethylhept-2-enoate
CAS Registry Number155520-07-3
SMILES
CC(C(O)C\C(C)=C(\C)C(=O)OC1OC(COC(C)=O)C(O)C(O)C1OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C1CCC2C3CC=C4CC(CC(O)C4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C54H86O26/c1-20(13-30(59)22(3)27-9-10-28-26-8-7-24-14-25(73-49-43(68)39(64)36(61)31(16-55)74-49)15-35(60)54(24,6)29(26)11-12-53(27,28)5)21(2)48(71)80-52-47(41(66)38(63)34(77-52)19-72-23(4)58)79-51-45(70)42(67)46(33(18-57)76-51)78-50-44(69)40(65)37(62)32(17-56)75-50/h7,22,25-47,49-52,55-57,59-70H,8-19H2,1-6H3/b21-20-
InChI KeyTWYKVNVZQJGURA-MRCUWXFGSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal glycosides
Direct ParentSteroidal glycosides
Alternative Parents
Substituents
  • Diterpene glycoside
  • Ergostane-skeleton
  • Steroidal glycoside
  • Oligosaccharide
  • Dihydroxy bile acid, alcohol, or derivatives
  • Hydroxy bile acid, alcohol, or derivatives
  • Bile acid, alcohol, or derivatives
  • 22-hydroxysteroid
  • Diterpenoid
  • 1-hydroxysteroid
  • Hydroxysteroid
  • Delta-5-steroid
  • Terpene glycoside
  • O-glycosyl compound
  • Glycosyl compound
  • Oxane
  • Dicarboxylic acid or derivatives
  • Cyclic alcohol
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Secondary alcohol
  • Carboxylic acid ester
  • Polyol
  • Carboxylic acid derivative
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Alcohol
  • Organooxygen compound
  • Primary alcohol
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • 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 Solubility1.55 g/LALOGPS
logP-1.4ALOGPS
logP-3.4ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)11.75ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count24ChemAxon
Hydrogen Donor Count15ChemAxon
Polar Surface Area420.66 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity269.35 m³·mol⁻¹ChemAxon
Polarizability119.47 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]-370.2130932474
DeepCCS[M+Na]+344.22930932474
AllCCS[M+H]+315.432859911
AllCCS[M+H-H2O]+316.132859911
AllCCS[M+NH4]+314.732859911
AllCCS[M+Na]+314.532859911
AllCCS[M-H]-304.632859911
AllCCS[M+Na-2H]-310.732859911
AllCCS[M+HCOO]-317.232859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester 10V, Positive-QTOFsplash10-0ac0-1800229058-7c2319faabef6137b77a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester 20V, Positive-QTOFsplash10-05i0-0402449088-b691ead7ff1a81db977e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester 40V, Positive-QTOFsplash10-0bvi-1713609085-cdf47e190e9c82809faf2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester 10V, Negative-QTOFsplash10-0a59-7901004023-8c7d29595287f2f8f6b72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester 20V, Negative-QTOFsplash10-0a59-9702004033-ef5b210c24e29dbd712b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester 40V, Negative-QTOFsplash10-056u-9814002041-bf804bb9eee6f39e93592017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester 10V, Positive-QTOFsplash10-0h2b-0910323003-7a33c944b6aad6c7f31f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester 20V, Positive-QTOFsplash10-0fb9-0901340001-db59f201c56651e615662021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester 40V, Positive-QTOFsplash10-0imj-9800100000-4bfe1b41033c788692a02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester 10V, Negative-QTOFsplash10-000b-2900110002-27f80b45b5cfcaf7b6e72021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester 20V, Negative-QTOFsplash10-0a4i-9700011001-01821b50c1889c9dc3df2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester 40V, Negative-QTOFsplash10-0a4i-9200011013-c032aebe655e0f1ce7642021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
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 IDFDB020133
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752812
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 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.