Hmdb loader

Showing metabocard for 1,2-Dioctadecanoyl-3-(galactosyl-B-1-6-galactosyl-B-1)-glycerol (HMDB0011132)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (2) Show 2 proteinsXML
enzymes (2) Show 2 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2008-10-29 09:13:14 UTC
Update Date2022-03-07 02:51:03 UTC
HMDB IDHMDB0011132
Secondary Accession Numbers
  • HMDB11132
Metabolite Identification
Common Name1,2-Dioctadecanoyl-3-(galactosyl-B-1-6-galactosyl-B-1)-glycerol
Description1,2-Dioctadecanoyl-3-(galactosyl-B-1-6-galactosyl-B-1)-glycerol, also known as 1,2-dioctadecanoyl-3-(GLCB1-6GLCB1)-sn-glycerol or DGDG, belongs to the class of organic compounds known as glycosyldiacylglycerols. These are diacylglycerols that carry a saccharide moiety linked to the glycerol. 1,2-Dioctadecanoyl-3-(galactosyl-B-1-6-galactosyl-B-1)-glycerol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1582752871
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0011132 (1,2-Dioctadecanoyl-3-(galactosyl-B-1-6-galactosyl-B-1)-glycerol)


  Mrv0541 02241201202D          

 66 67  0  0  1  0            999 V2000
   10.7930  -13.4941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7930  -14.3191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5075  -14.7316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2220  -14.3191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2220  -13.4941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5075  -13.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9364  -13.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6509  -12.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3654  -13.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3654  -13.9066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0799  -14.3191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7944  -13.9066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7944  -13.0816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0799  -12.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5088  -12.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5088  -11.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2233  -11.4316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2233  -10.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9378  -11.8441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9378  -10.1941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6522  -10.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6522  -11.4316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9378  -12.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2233  -13.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8952  -14.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5075  -15.5566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0786  -14.7316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0786  -13.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3640  -13.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7059  -14.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5088  -14.3191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0799  -15.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3667  -10.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0812  -10.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7957  -10.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5102  -10.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2246  -10.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9391  -10.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6536  -10.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3681  -10.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0825  -10.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7971  -10.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5115  -10.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2260  -10.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9405  -10.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6549  -10.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3694  -10.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0839  -10.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7984  -10.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6549  -13.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9405  -12.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2260  -13.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5115  -12.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7970  -13.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0825  -12.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3681  -13.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6536  -12.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9391  -13.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2246  -12.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5102  -13.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7957  -12.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0812  -13.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3667  -12.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6522  -13.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3694  -12.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0839  -13.0816    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
  4 25  1  6  0  0  0
  3 26  1  1  0  0  0
  2 27  1  6  0  0  0
  1 28  1  1  0  0  0
 28 29  1  0  0  0  0
 10 30  1  6  0  0  0
 12 31  1  6  0  0  0
 11 32  1  1  0  0  0
 33 21  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
 58 57  1  0  0  0  0
 59 58  1  0  0  0  0
 60 59  1  0  0  0  0
 61 60  1  0  0  0  0
 62 61  1  0  0  0  0
 63 62  1  0  0  0  0
 64 63  1  0  0  0  0
 23 64  1  0  0  0  0
 65 50  1  0  0  0  0
 66 65  1  0  0  0  0
M  END
Download

3D MOL for HMDB0011132 (1,2-Dioctadecanoyl-3-(galactosyl-B-1-6-galactosyl-B-1)-glycerol)

HMDB0011132
     RDKit          3D
1,2-Dioctadecanoyl-3-(galactosyl-B-1-6-galactosyl-B-1)-glycerol
162163  0  0  0  0  0  0  0  0999 V2000
    4.3221   -1.9239    6.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642   -1.5180    7.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8504   -2.1523    6.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0737   -3.6100    6.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1720   -4.5540    6.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2461   -4.6962    6.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1202   -3.5251    6.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5738   -3.8851    6.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4610   -2.7104    6.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1262   -1.4784    7.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1090   -0.3967    6.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7791    0.8589    7.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7576    1.9717    7.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7278    2.3004    5.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3579    2.7922    5.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3829    3.0680    3.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0517    3.5955    3.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966    2.6225    3.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074    2.6090    4.7842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6266    1.6922    2.7148 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3883    0.7881    3.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6477   -0.2093    1.8693 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6312   -1.2230    2.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0510   -2.1715    1.4615 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422   -1.7132    0.4303 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3158   -2.0055   -0.8090 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2903   -1.9996   -1.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5737   -1.7896   -3.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2091   -1.7683   -4.2782 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1132   -0.9152   -4.7301 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6698   -0.2164   -5.9085 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3927    0.9705   -5.9137 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9851    1.8446   -7.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2289    1.2559   -8.3084 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8781    0.7366   -6.0559 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5188    1.8495   -5.4947 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4049   -0.4862   -5.3966 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4509   -0.9638   -6.2159 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4012   -1.5841   -5.2467 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8434   -2.6060   -4.4708 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3932   -1.0526   -1.5531 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9789    0.2482   -1.2837 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1664   -1.5764   -0.3084 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2987   -2.2959   -0.7034 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2063   -2.4139    0.4726 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6796   -2.5403    1.7808 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9777    0.5457    0.7534 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0673    0.5960   -0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9799   -0.0585   -0.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3416    1.3485   -1.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7431    1.3741   -2.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9704    2.1405   -2.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8079    1.9332   -1.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0025    2.8972   -1.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9224    2.4647   -2.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6615    1.2163   -1.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5723    0.7336   -3.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0151    0.0392   -4.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9720    0.6135   -5.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7420   -0.4640   -6.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6417   -0.0950   -7.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4927   -1.2168   -8.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3784   -0.9379   -9.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0614   -0.8095   -8.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0467   -0.5578   -9.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735   -0.4176   -8.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0896   -2.0531    5.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7554   -2.8713    7.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1162   -1.1456    6.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0988   -1.9331    8.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9623   -0.4247    7.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8609   -1.7182    5.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9960   -1.7345    7.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2784   -3.9539    7.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1094   -3.7772    6.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2464   -4.4374    4.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720   -5.5949    6.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6618   -5.5378    5.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4172   -5.1317    7.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1336   -3.2864    5.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9016   -2.6687    6.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8496   -4.7153    5.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5895   -4.2387    7.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5035   -3.0082    6.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5211   -2.5070    5.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1208   -1.0669    6.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1886   -1.7047    8.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1386   -0.7610    6.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9846   -0.1938    5.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8815    0.6095    8.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7358    1.1333    7.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7783    1.5788    7.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5951    2.8785    7.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0708    1.4464    5.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4270    3.1638    5.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6142    2.0233    5.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1258    3.7216    5.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5058    2.0609    3.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2070    3.7438    3.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0195    3.7687    2.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    4.5570    3.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3171    1.3412    3.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1534    0.1528    3.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3395   -0.6976    1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185   -1.7605    3.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016   -0.6542    2.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9447   -0.6213    0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7426   -3.0344   -1.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8147   -2.6697   -3.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8227   -0.9203   -3.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418   -0.0751   -4.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1881    1.5116   -4.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9139    2.1738   -6.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5663    2.8118   -7.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8385    1.8139   -8.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1094    0.7224   -7.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3159    1.8149   -4.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8531   -0.2545   -4.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8981   -1.7576   -5.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1675   -1.9885   -6.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8260   -2.6458   -4.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1609   -1.1217   -2.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6912    0.7628   -2.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4974   -0.6965    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1463   -1.9230   -0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -3.4231    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4530   -3.3970    2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4806    2.4312   -1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401    1.1177   -2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975    0.3379   -2.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2797    1.8332   -3.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7363    3.2808   -2.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6162    2.1048   -3.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2343    0.9440   -1.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2991    2.2729   -0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5585    2.8380   -0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5783    3.8974   -1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7555    3.2766   -2.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5242    2.4510   -3.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9603    0.3542   -1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2549    1.3611   -1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4138    0.0981   -2.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1760    1.6582   -3.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8880   -0.3477   -4.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5937   -0.9857   -3.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9650    0.6692   -4.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2094    1.5534   -5.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5641   -1.4540   -5.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6979   -0.5244   -6.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9476    0.8204   -7.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7113    0.0557   -6.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3317   -2.1700   -7.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4509   -1.2445   -8.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5889    0.0266   -9.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3594   -1.7767   -9.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435   -1.7794   -7.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0775   -0.0013   -7.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1231   -1.4516  -10.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1826    0.3618   -9.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300   -0.9179   -7.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561   -0.8689   -9.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5780    0.6689   -8.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  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
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  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
 32 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 27 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 22 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 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
 59 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
 45 25  1  0
 39 30  1  0
  1 67  1  0
  1 68  1  0
  1 69  1  0
  2 70  1  0
  2 71  1  0
  3 72  1  0
  3 73  1  0
  4 74  1  0
  4 75  1  0
  5 76  1  0
  5 77  1  0
  6 78  1  0
  6 79  1  0
  7 80  1  0
  7 81  1  0
  8 82  1  0
  8 83  1  0
  9 84  1  0
  9 85  1  0
 10 86  1  0
 10 87  1  0
 11 88  1  0
 11 89  1  0
 12 90  1  0
 12 91  1  0
 13 92  1  0
 13 93  1  0
 14 94  1  0
 14 95  1  0
 15 96  1  0
 15 97  1  0
 16 98  1  0
 16 99  1  0
 17100  1  0
 17101  1  0
 21102  1  0
 21103  1  0
 22104  1  6
 23105  1  0
 23106  1  0
 25107  1  1
 27108  1  0
 28109  1  0
 28110  1  0
 30111  1  1
 32112  1  1
 33113  1  0
 33114  1  0
 34115  1  0
 35116  1  6
 36117  1  0
 37118  1  1
 38119  1  0
 39120  1  6
 40121  1  0
 41122  1  6
 42123  1  0
 43124  1  1
 44125  1  0
 45126  1  6
 46127  1  0
 50128  1  0
 50129  1  0
 51130  1  0
 51131  1  0
 52132  1  0
 52133  1  0
 53134  1  0
 53135  1  0
 54136  1  0
 54137  1  0
 55138  1  0
 55139  1  0
 56140  1  0
 56141  1  0
 57142  1  0
 57143  1  0
 58144  1  0
 58145  1  0
 59146  1  0
 59147  1  0
 60148  1  0
 60149  1  0
 61150  1  0
 61151  1  0
 62152  1  0
 62153  1  0
 63154  1  0
 63155  1  0
 64156  1  0
 64157  1  0
 65158  1  0
 65159  1  0
 66160  1  0
 66161  1  0
 66162  1  0
M  END
Download

3D SDF for HMDB0011132 (1,2-Dioctadecanoyl-3-(galactosyl-B-1-6-galactosyl-B-1)-glycerol)


  Mrv0541 02241201202D          

 66 67  0  0  1  0            999 V2000
   10.7930  -13.4941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7930  -14.3191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5075  -14.7316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2220  -14.3191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2220  -13.4941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5075  -13.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9364  -13.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6509  -12.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3654  -13.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3654  -13.9066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0799  -14.3191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7944  -13.9066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7944  -13.0816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0799  -12.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5088  -12.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5088  -11.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2233  -11.4316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2233  -10.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9378  -11.8441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9378  -10.1941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6522  -10.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6522  -11.4316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9378  -12.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2233  -13.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8952  -14.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5075  -15.5566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0786  -14.7316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0786  -13.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3640  -13.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7059  -14.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5088  -14.3191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0799  -15.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3667  -10.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0812  -10.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7957  -10.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5102  -10.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2246  -10.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9391  -10.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6536  -10.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3681  -10.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0825  -10.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7971  -10.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5115  -10.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2260  -10.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9405  -10.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6549  -10.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3694  -10.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0839  -10.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7984  -10.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6549  -13.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9405  -12.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2260  -13.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5115  -12.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7970  -13.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0825  -12.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3681  -13.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6536  -12.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9391  -13.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2246  -12.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5102  -13.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7957  -12.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0812  -13.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3667  -12.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6522  -13.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3694  -12.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0839  -13.0816    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
  4 25  1  6  0  0  0
  3 26  1  1  0  0  0
  2 27  1  6  0  0  0
  1 28  1  1  0  0  0
 28 29  1  0  0  0  0
 10 30  1  6  0  0  0
 12 31  1  6  0  0  0
 11 32  1  1  0  0  0
 33 21  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
 58 57  1  0  0  0  0
 59 58  1  0  0  0  0
 60 59  1  0  0  0  0
 61 60  1  0  0  0  0
 62 61  1  0  0  0  0
 63 62  1  0  0  0  0
 64 63  1  0  0  0  0
 23 64  1  0  0  0  0
 65 50  1  0  0  0  0
 66 65  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011132

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1OC(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C51H96O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h39-41,44-52,55-60H,3-38H2,1-2H3/t39-,40-,41?,44-,45-,46+,47+,48-,49-,50-,51-/m1/s1

> <INCHI_KEY>
LDQFLSUQYHBXSX-HPPMYKKZSA-N

> <FORMULA>
C51H96O15

> <MOLECULAR_WEIGHT>
949.2989

> <EXACT_MASS>
948.674922402

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
115.73050726269595

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-(octadecanoyloxy)-3-{[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl octadecanoate

> <ALOGPS_LOGP>
7.09

> <JCHEM_LOGP>
10.239697150666668

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.432924895860126

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.910700359940154

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
231.12999999999997

> <JCHEM_REFRACTIVITY>
250.92950000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-(octadecanoyloxy)-3-{[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl octadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0011132 (1,2-Dioctadecanoyl-3-(galactosyl-B-1-6-galactosyl-B-1)-glycerol)

HMDB0011132
     RDKit          3D
1,2-Dioctadecanoyl-3-(galactosyl-B-1-6-galactosyl-B-1)-glycerol
162163  0  0  0  0  0  0  0  0999 V2000
    4.3221   -1.9239    6.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642   -1.5180    7.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8504   -2.1523    6.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0737   -3.6100    6.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1720   -4.5540    6.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2461   -4.6962    6.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1202   -3.5251    6.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5738   -3.8851    6.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4610   -2.7104    6.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1262   -1.4784    7.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1090   -0.3967    6.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7791    0.8589    7.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7576    1.9717    7.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7278    2.3004    5.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3579    2.7922    5.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3829    3.0680    3.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0517    3.5955    3.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966    2.6225    3.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074    2.6090    4.7842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6266    1.6922    2.7148 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3883    0.7881    3.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6477   -0.2093    1.8693 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6312   -1.2230    2.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0510   -2.1715    1.4615 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422   -1.7132    0.4303 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3158   -2.0055   -0.8090 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2903   -1.9996   -1.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5737   -1.7896   -3.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2091   -1.7683   -4.2782 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1132   -0.9152   -4.7301 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6698   -0.2164   -5.9085 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3927    0.9705   -5.9137 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9851    1.8446   -7.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2289    1.2559   -8.3084 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8781    0.7366   -6.0559 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5188    1.8495   -5.4947 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4049   -0.4862   -5.3966 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4509   -0.9638   -6.2159 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4012   -1.5841   -5.2467 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8434   -2.6060   -4.4708 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3932   -1.0526   -1.5531 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9789    0.2482   -1.2837 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1664   -1.5764   -0.3084 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2987   -2.2959   -0.7034 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2063   -2.4139    0.4726 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6796   -2.5403    1.7808 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9777    0.5457    0.7534 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0673    0.5960   -0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9799   -0.0585   -0.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3416    1.3485   -1.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7431    1.3741   -2.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9704    2.1405   -2.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8079    1.9332   -1.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0025    2.8972   -1.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9224    2.4647   -2.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6615    1.2163   -1.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5723    0.7336   -3.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0151    0.0392   -4.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9720    0.6135   -5.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7420   -0.4640   -6.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6417   -0.0950   -7.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4927   -1.2168   -8.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3784   -0.9379   -9.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0614   -0.8095   -8.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0467   -0.5578   -9.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735   -0.4176   -8.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0896   -2.0531    5.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7554   -2.8713    7.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1162   -1.1456    6.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0988   -1.9331    8.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9623   -0.4247    7.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8609   -1.7182    5.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9960   -1.7345    7.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2784   -3.9539    7.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1094   -3.7772    6.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2464   -4.4374    4.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720   -5.5949    6.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6618   -5.5378    5.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4172   -5.1317    7.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1336   -3.2864    5.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9016   -2.6687    6.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8496   -4.7153    5.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5895   -4.2387    7.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5035   -3.0082    6.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5211   -2.5070    5.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1208   -1.0669    6.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1886   -1.7047    8.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1386   -0.7610    6.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9846   -0.1938    5.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8815    0.6095    8.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7358    1.1333    7.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7783    1.5788    7.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5951    2.8785    7.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0708    1.4464    5.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4270    3.1638    5.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6142    2.0233    5.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1258    3.7216    5.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5058    2.0609    3.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2070    3.7438    3.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0195    3.7687    2.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    4.5570    3.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3171    1.3412    3.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1534    0.1528    3.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3395   -0.6976    1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185   -1.7605    3.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016   -0.6542    2.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9447   -0.6213    0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7426   -3.0344   -1.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8147   -2.6697   -3.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8227   -0.9203   -3.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418   -0.0751   -4.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1881    1.5116   -4.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9139    2.1738   -6.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5663    2.8118   -7.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8385    1.8139   -8.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1094    0.7224   -7.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3159    1.8149   -4.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8531   -0.2545   -4.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8981   -1.7576   -5.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1675   -1.9885   -6.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8260   -2.6458   -4.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1609   -1.1217   -2.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6912    0.7628   -2.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4974   -0.6965    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1463   -1.9230   -0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -3.4231    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4530   -3.3970    2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4806    2.4312   -1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401    1.1177   -2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975    0.3379   -2.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2797    1.8332   -3.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7363    3.2808   -2.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6162    2.1048   -3.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2343    0.9440   -1.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2991    2.2729   -0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5585    2.8380   -0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5783    3.8974   -1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7555    3.2766   -2.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5242    2.4510   -3.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9603    0.3542   -1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2549    1.3611   -1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4138    0.0981   -2.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1760    1.6582   -3.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8880   -0.3477   -4.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5937   -0.9857   -3.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9650    0.6692   -4.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2094    1.5534   -5.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5641   -1.4540   -5.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6979   -0.5244   -6.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9476    0.8204   -7.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7113    0.0557   -6.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3317   -2.1700   -7.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4509   -1.2445   -8.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5889    0.0266   -9.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3594   -1.7767   -9.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435   -1.7794   -7.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0775   -0.0013   -7.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1231   -1.4516  -10.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1826    0.3618   -9.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300   -0.9179   -7.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561   -0.8689   -9.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5780    0.6689   -8.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  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
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  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
 32 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 27 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 22 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 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
 59 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
 45 25  1  0
 39 30  1  0
  1 67  1  0
  1 68  1  0
  1 69  1  0
  2 70  1  0
  2 71  1  0
  3 72  1  0
  3 73  1  0
  4 74  1  0
  4 75  1  0
  5 76  1  0
  5 77  1  0
  6 78  1  0
  6 79  1  0
  7 80  1  0
  7 81  1  0
  8 82  1  0
  8 83  1  0
  9 84  1  0
  9 85  1  0
 10 86  1  0
 10 87  1  0
 11 88  1  0
 11 89  1  0
 12 90  1  0
 12 91  1  0
 13 92  1  0
 13 93  1  0
 14 94  1  0
 14 95  1  0
 15 96  1  0
 15 97  1  0
 16 98  1  0
 16 99  1  0
 17100  1  0
 17101  1  0
 21102  1  0
 21103  1  0
 22104  1  6
 23105  1  0
 23106  1  0
 25107  1  1
 27108  1  0
 28109  1  0
 28110  1  0
 30111  1  1
 32112  1  1
 33113  1  0
 33114  1  0
 34115  1  0
 35116  1  6
 36117  1  0
 37118  1  1
 38119  1  0
 39120  1  6
 40121  1  0
 41122  1  6
 42123  1  0
 43124  1  1
 44125  1  0
 45126  1  6
 46127  1  0
 50128  1  0
 50129  1  0
 51130  1  0
 51131  1  0
 52132  1  0
 52133  1  0
 53134  1  0
 53135  1  0
 54136  1  0
 54137  1  0
 55138  1  0
 55139  1  0
 56140  1  0
 56141  1  0
 57142  1  0
 57143  1  0
 58144  1  0
 58145  1  0
 59146  1  0
 59147  1  0
 60148  1  0
 60149  1  0
 61150  1  0
 61151  1  0
 62152  1  0
 62153  1  0
 63154  1  0
 63155  1  0
 64156  1  0
 64157  1  0
 65158  1  0
 65159  1  0
 66160  1  0
 66161  1  0
 66162  1  0
M  END
Download

PDB for HMDB0011132 (1,2-Dioctadecanoyl-3-(galactosyl-B-1-6-galactosyl-B-1)-glycerol)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      20.147 -25.189   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.147 -26.729   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.481 -27.499   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.814 -26.729   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.814 -25.189   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      21.481 -24.419   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      24.148 -24.419   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      25.482 -23.649   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.815 -24.419   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.815 -25.959   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.149 -26.729   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.483 -25.959   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.483 -24.419   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      28.149 -23.649   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      30.816 -23.649   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      30.816 -22.109   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.150 -21.339   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.150 -19.799   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      33.484 -22.109   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      33.484 -19.029   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      34.817 -19.799   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      34.817 -21.339   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      33.484 -23.649   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      32.150 -24.419   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      24.071 -27.576   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      21.481 -29.039   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      18.813 -27.499   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      18.813 -24.419   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      17.479 -25.189   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      25.584 -26.549   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      30.816 -26.729   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      28.149 -28.269   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      36.151 -19.029   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      37.485 -19.799   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      38.819 -19.029   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      40.152 -19.799   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      41.486 -19.029   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      42.820 -19.799   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      44.153 -19.029   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      45.487 -19.799   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      46.821 -19.029   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      48.155 -19.799   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      49.488 -19.029   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      50.822 -19.799   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      52.156 -19.029   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      53.489 -19.799   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      54.823 -19.029   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      56.157 -19.799   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      57.490 -19.029   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      53.489 -24.419   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      52.156 -23.649   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      50.822 -24.419   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      49.488 -23.649   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      48.154 -24.419   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      46.821 -23.649   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      45.487 -24.419   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      44.153 -23.649   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      42.820 -24.419   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      41.486 -23.649   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      40.152 -24.419   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      38.819 -23.649   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      37.485 -24.419   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      36.151 -23.649   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      34.817 -24.419   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      54.823 -23.649   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      56.157 -24.419   0.000  0.00  0.00           C+0
CONECT    1    2    6   28                                                  
CONECT    2    1    3   27                                                  
CONECT    3    2    4   26                                                  
CONECT    4    3    5   25                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   30                                                  
CONECT   11   10   12   32                                                  
CONECT   12   11   13   31                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13    9                                                       
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17   20                                                       
CONECT   19   17   23                                                       
CONECT   20   18   21                                                       
CONECT   21   20   22   33                                                  
CONECT   22   21                                                            
CONECT   23   19   24   64                                                  
CONECT   24   23                                                            
CONECT   25    4                                                            
CONECT   26    3                                                            
CONECT   27    2                                                            
CONECT   28    1   29                                                       
CONECT   29   28                                                            
CONECT   30   10                                                            
CONECT   31   12                                                            
CONECT   32   11                                                            
CONECT   33   21   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50   51   65                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   23                                                       
CONECT   65   50   66                                                       
CONECT   66   65                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  134    0
END
Download

3D PDB for HMDB0011132 (1,2-Dioctadecanoyl-3-(galactosyl-B-1-6-galactosyl-B-1)-glycerol)

COMPND    HMDB0011132
HETATM    1  C1  UNL     1       4.322  -1.924   6.724  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.064  -1.518   7.458  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.850  -2.152   6.717  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.074  -3.610   6.771  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.172  -4.554   6.120  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.246  -4.696   6.452  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.120  -3.525   6.212  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.574  -3.885   6.571  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.461  -2.710   6.321  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.126  -1.478   7.092  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.109  -0.397   6.724  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.779   0.859   7.501  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.758   1.972   7.154  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.728   2.300   5.698  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.358   2.792   5.272  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.383   3.068   3.778  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.052   3.596   3.351  1.00  0.00           C  
HETATM   18  C18 UNL     1      -0.997   2.623   3.664  1.00  0.00           C  
HETATM   19  O1  UNL     1      -0.407   2.609   4.784  1.00  0.00           O  
HETATM   20  O2  UNL     1      -0.627   1.692   2.715  1.00  0.00           O  
HETATM   21  C19 UNL     1       0.388   0.788   3.026  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.648  -0.209   1.869  1.00  0.00           C  
HETATM   23  C21 UNL     1       1.631  -1.223   2.327  1.00  0.00           C  
HETATM   24  O3  UNL     1       2.051  -2.172   1.462  1.00  0.00           O  
HETATM   25  C22 UNL     1       2.842  -1.713   0.430  1.00  0.00           C  
HETATM   26  O4  UNL     1       2.316  -2.005  -0.809  1.00  0.00           O  
HETATM   27  C23 UNL     1       3.290  -2.000  -1.838  1.00  0.00           C  
HETATM   28  C24 UNL     1       2.574  -1.790  -3.126  1.00  0.00           C  
HETATM   29  O5  UNL     1       3.209  -1.768  -4.278  1.00  0.00           O  
HETATM   30  C25 UNL     1       4.113  -0.915  -4.730  1.00  0.00           C  
HETATM   31  O6  UNL     1       3.670  -0.216  -5.909  1.00  0.00           O  
HETATM   32  C26 UNL     1       4.393   0.970  -5.914  1.00  0.00           C  
HETATM   33  C27 UNL     1       3.985   1.845  -7.072  1.00  0.00           C  
HETATM   34  O7  UNL     1       4.229   1.256  -8.308  1.00  0.00           O  
HETATM   35  C28 UNL     1       5.878   0.737  -6.056  1.00  0.00           C  
HETATM   36  O8  UNL     1       6.519   1.850  -5.495  1.00  0.00           O  
HETATM   37  C29 UNL     1       6.405  -0.486  -5.397  1.00  0.00           C  
HETATM   38  O9  UNL     1       7.451  -0.964  -6.216  1.00  0.00           O  
HETATM   39  C30 UNL     1       5.401  -1.584  -5.247  1.00  0.00           C  
HETATM   40  O10 UNL     1       5.843  -2.606  -4.471  1.00  0.00           O  
HETATM   41  C31 UNL     1       4.393  -1.053  -1.553  1.00  0.00           C  
HETATM   42  O11 UNL     1       3.979   0.248  -1.284  1.00  0.00           O  
HETATM   43  C32 UNL     1       5.166  -1.576  -0.308  1.00  0.00           C  
HETATM   44  O12 UNL     1       6.299  -2.296  -0.703  1.00  0.00           O  
HETATM   45  C33 UNL     1       4.206  -2.414   0.473  1.00  0.00           C  
HETATM   46  O13 UNL     1       4.680  -2.540   1.781  1.00  0.00           O  
HETATM   47  O14 UNL     1       0.978   0.546   0.753  1.00  0.00           O  
HETATM   48  C34 UNL     1       0.067   0.596  -0.339  1.00  0.00           C  
HETATM   49  O15 UNL     1      -0.980  -0.059  -0.162  1.00  0.00           O  
HETATM   50  C35 UNL     1       0.342   1.349  -1.573  1.00  0.00           C  
HETATM   51  C36 UNL     1      -0.743   1.374  -2.576  1.00  0.00           C  
HETATM   52  C37 UNL     1      -1.970   2.141  -2.323  1.00  0.00           C  
HETATM   53  C38 UNL     1      -2.808   1.933  -1.126  1.00  0.00           C  
HETATM   54  C39 UNL     1      -4.003   2.897  -1.243  1.00  0.00           C  
HETATM   55  C40 UNL     1      -4.922   2.465  -2.340  1.00  0.00           C  
HETATM   56  C41 UNL     1      -5.662   1.216  -1.983  1.00  0.00           C  
HETATM   57  C42 UNL     1      -6.572   0.734  -3.039  1.00  0.00           C  
HETATM   58  C43 UNL     1      -6.015   0.039  -4.179  1.00  0.00           C  
HETATM   59  C44 UNL     1      -4.972   0.613  -5.040  1.00  0.00           C  
HETATM   60  C45 UNL     1      -4.742  -0.464  -6.143  1.00  0.00           C  
HETATM   61  C46 UNL     1      -3.642  -0.095  -7.088  1.00  0.00           C  
HETATM   62  C47 UNL     1      -3.493  -1.217  -8.107  1.00  0.00           C  
HETATM   63  C48 UNL     1      -2.378  -0.938  -9.069  1.00  0.00           C  
HETATM   64  C49 UNL     1      -1.061  -0.809  -8.362  1.00  0.00           C  
HETATM   65  C50 UNL     1       0.047  -0.558  -9.372  1.00  0.00           C  
HETATM   66  C51 UNL     1       1.373  -0.418  -8.636  1.00  0.00           C  
HETATM   67  H1  UNL     1       4.090  -2.053   5.645  1.00  0.00           H  
HETATM   68  H2  UNL     1       4.755  -2.871   7.111  1.00  0.00           H  
HETATM   69  H3  UNL     1       5.116  -1.146   6.832  1.00  0.00           H  
HETATM   70  H4  UNL     1       3.099  -1.933   8.487  1.00  0.00           H  
HETATM   71  H5  UNL     1       2.962  -0.425   7.472  1.00  0.00           H  
HETATM   72  H6  UNL     1       1.861  -1.718   5.699  1.00  0.00           H  
HETATM   73  H7  UNL     1       0.996  -1.735   7.243  1.00  0.00           H  
HETATM   74  H8  UNL     1       2.278  -3.954   7.840  1.00  0.00           H  
HETATM   75  H9  UNL     1       3.109  -3.777   6.305  1.00  0.00           H  
HETATM   76  H10 UNL     1       1.246  -4.437   4.974  1.00  0.00           H  
HETATM   77  H11 UNL     1       1.672  -5.595   6.220  1.00  0.00           H  
HETATM   78  H12 UNL     1      -0.662  -5.538   5.798  1.00  0.00           H  
HETATM   79  H13 UNL     1      -0.417  -5.132   7.488  1.00  0.00           H  
HETATM   80  H14 UNL     1      -1.134  -3.286   5.123  1.00  0.00           H  
HETATM   81  H15 UNL     1      -0.902  -2.669   6.859  1.00  0.00           H  
HETATM   82  H16 UNL     1      -2.850  -4.715   5.892  1.00  0.00           H  
HETATM   83  H17 UNL     1      -2.590  -4.239   7.617  1.00  0.00           H  
HETATM   84  H18 UNL     1      -4.504  -3.008   6.626  1.00  0.00           H  
HETATM   85  H19 UNL     1      -3.521  -2.507   5.225  1.00  0.00           H  
HETATM   86  H20 UNL     1      -2.121  -1.067   6.859  1.00  0.00           H  
HETATM   87  H21 UNL     1      -3.189  -1.705   8.173  1.00  0.00           H  
HETATM   88  H22 UNL     1      -5.139  -0.761   6.948  1.00  0.00           H  
HETATM   89  H23 UNL     1      -3.985  -0.194   5.616  1.00  0.00           H  
HETATM   90  H24 UNL     1      -3.881   0.609   8.580  1.00  0.00           H  
HETATM   91  H25 UNL     1      -2.736   1.133   7.308  1.00  0.00           H  
HETATM   92  H26 UNL     1      -5.778   1.579   7.390  1.00  0.00           H  
HETATM   93  H27 UNL     1      -4.595   2.879   7.741  1.00  0.00           H  
HETATM   94  H28 UNL     1      -5.071   1.446   5.084  1.00  0.00           H  
HETATM   95  H29 UNL     1      -5.427   3.164   5.551  1.00  0.00           H  
HETATM   96  H30 UNL     1      -2.614   2.023   5.490  1.00  0.00           H  
HETATM   97  H31 UNL     1      -3.126   3.722   5.796  1.00  0.00           H  
HETATM   98  H32 UNL     1      -3.506   2.061   3.307  1.00  0.00           H  
HETATM   99  H33 UNL     1      -4.207   3.744   3.509  1.00  0.00           H  
HETATM  100  H34 UNL     1      -2.020   3.769   2.236  1.00  0.00           H  
HETATM  101  H35 UNL     1      -1.786   4.557   3.843  1.00  0.00           H  
HETATM  102  H36 UNL     1       1.317   1.341   3.271  1.00  0.00           H  
HETATM  103  H37 UNL     1       0.153   0.153   3.900  1.00  0.00           H  
HETATM  104  H38 UNL     1      -0.339  -0.698   1.704  1.00  0.00           H  
HETATM  105  H39 UNL     1       1.219  -1.760   3.234  1.00  0.00           H  
HETATM  106  H40 UNL     1       2.502  -0.654   2.754  1.00  0.00           H  
HETATM  107  H41 UNL     1       2.945  -0.621   0.578  1.00  0.00           H  
HETATM  108  H42 UNL     1       3.743  -3.034  -1.884  1.00  0.00           H  
HETATM  109  H43 UNL     1       1.815  -2.670  -3.173  1.00  0.00           H  
HETATM  110  H44 UNL     1       1.823  -0.920  -3.022  1.00  0.00           H  
HETATM  111  H45 UNL     1       4.442  -0.075  -4.088  1.00  0.00           H  
HETATM  112  H46 UNL     1       4.188   1.512  -4.981  1.00  0.00           H  
HETATM  113  H47 UNL     1       2.914   2.174  -6.995  1.00  0.00           H  
HETATM  114  H48 UNL     1       4.566   2.812  -7.057  1.00  0.00           H  
HETATM  115  H49 UNL     1       4.838   1.814  -8.866  1.00  0.00           H  
HETATM  116  H50 UNL     1       6.109   0.722  -7.148  1.00  0.00           H  
HETATM  117  H51 UNL     1       6.316   1.815  -4.525  1.00  0.00           H  
HETATM  118  H52 UNL     1       6.853  -0.255  -4.419  1.00  0.00           H  
HETATM  119  H53 UNL     1       7.898  -1.758  -5.819  1.00  0.00           H  
HETATM  120  H54 UNL     1       5.167  -1.989  -6.260  1.00  0.00           H  
HETATM  121  H55 UNL     1       6.826  -2.646  -4.353  1.00  0.00           H  
HETATM  122  H56 UNL     1       5.161  -1.122  -2.343  1.00  0.00           H  
HETATM  123  H57 UNL     1       3.691   0.763  -2.058  1.00  0.00           H  
HETATM  124  H58 UNL     1       5.497  -0.697   0.259  1.00  0.00           H  
HETATM  125  H59 UNL     1       7.146  -1.923  -0.326  1.00  0.00           H  
HETATM  126  H60 UNL     1       4.098  -3.423   0.072  1.00  0.00           H  
HETATM  127  H61 UNL     1       4.453  -3.397   2.195  1.00  0.00           H  
HETATM  128  H62 UNL     1       0.481   2.431  -1.242  1.00  0.00           H  
HETATM  129  H63 UNL     1       1.340   1.118  -2.022  1.00  0.00           H  
HETATM  130  H64 UNL     1      -0.997   0.338  -2.955  1.00  0.00           H  
HETATM  131  H65 UNL     1      -0.280   1.833  -3.520  1.00  0.00           H  
HETATM  132  H66 UNL     1      -1.736   3.281  -2.310  1.00  0.00           H  
HETATM  133  H67 UNL     1      -2.616   2.105  -3.262  1.00  0.00           H  
HETATM  134  H68 UNL     1      -3.234   0.944  -1.098  1.00  0.00           H  
HETATM  135  H69 UNL     1      -2.299   2.273  -0.191  1.00  0.00           H  
HETATM  136  H70 UNL     1      -4.559   2.838  -0.284  1.00  0.00           H  
HETATM  137  H71 UNL     1      -3.578   3.897  -1.428  1.00  0.00           H  
HETATM  138  H72 UNL     1      -5.755   3.277  -2.341  1.00  0.00           H  
HETATM  139  H73 UNL     1      -4.524   2.451  -3.337  1.00  0.00           H  
HETATM  140  H74 UNL     1      -4.960   0.354  -1.764  1.00  0.00           H  
HETATM  141  H75 UNL     1      -6.255   1.361  -1.038  1.00  0.00           H  
HETATM  142  H76 UNL     1      -7.414   0.098  -2.579  1.00  0.00           H  
HETATM  143  H77 UNL     1      -7.176   1.658  -3.374  1.00  0.00           H  
HETATM  144  H78 UNL     1      -6.888  -0.348  -4.845  1.00  0.00           H  
HETATM  145  H79 UNL     1      -5.594  -0.986  -3.834  1.00  0.00           H  
HETATM  146  H80 UNL     1      -3.965   0.669  -4.548  1.00  0.00           H  
HETATM  147  H81 UNL     1      -5.209   1.553  -5.502  1.00  0.00           H  
HETATM  148  H82 UNL     1      -4.564  -1.454  -5.687  1.00  0.00           H  
HETATM  149  H83 UNL     1      -5.698  -0.524  -6.731  1.00  0.00           H  
HETATM  150  H84 UNL     1      -3.948   0.820  -7.673  1.00  0.00           H  
HETATM  151  H85 UNL     1      -2.711   0.056  -6.519  1.00  0.00           H  
HETATM  152  H86 UNL     1      -3.332  -2.170  -7.571  1.00  0.00           H  
HETATM  153  H87 UNL     1      -4.451  -1.244  -8.681  1.00  0.00           H  
HETATM  154  H88 UNL     1      -2.589   0.027  -9.611  1.00  0.00           H  
HETATM  155  H89 UNL     1      -2.359  -1.777  -9.817  1.00  0.00           H  
HETATM  156  H90 UNL     1      -0.844  -1.779  -7.830  1.00  0.00           H  
HETATM  157  H91 UNL     1      -1.078  -0.001  -7.605  1.00  0.00           H  
HETATM  158  H92 UNL     1       0.123  -1.452 -10.024  1.00  0.00           H  
HETATM  159  H93 UNL     1      -0.183   0.362  -9.912  1.00  0.00           H  
HETATM  160  H94 UNL     1       1.230  -0.918  -7.639  1.00  0.00           H  
HETATM  161  H95 UNL     1       2.156  -0.869  -9.249  1.00  0.00           H  
HETATM  162  H96 UNL     1       1.578   0.669  -8.471  1.00  0.00           H  
CONECT    1    2   67   68   69
CONECT    2    3   70   71
CONECT    3    4   72   73
CONECT    4    5   74   75
CONECT    5    6   76   77
CONECT    6    7   78   79
CONECT    7    8   80   81
CONECT    8    9   82   83
CONECT    9   10   84   85
CONECT   10   11   86   87
CONECT   11   12   88   89
CONECT   12   13   90   91
CONECT   13   14   92   93
CONECT   14   15   94   95
CONECT   15   16   96   97
CONECT   16   17   98   99
CONECT   17   18  100  101
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22  102  103
CONECT   22   23   47  104
CONECT   23   24  105  106
CONECT   24   25
CONECT   25   26   45  107
CONECT   26   27
CONECT   27   28   41  108
CONECT   28   29  109  110
CONECT   29   30
CONECT   30   31   39  111
CONECT   31   32
CONECT   32   33   35  112
CONECT   33   34  113  114
CONECT   34  115
CONECT   35   36   37  116
CONECT   36  117
CONECT   37   38   39  118
CONECT   38  119
CONECT   39   40  120
CONECT   40  121
CONECT   41   42   43  122
CONECT   42  123
CONECT   43   44   45  124
CONECT   44  125
CONECT   45   46  126
CONECT   46  127
CONECT   47   48
CONECT   48   49   49   50
CONECT   50   51  128  129
CONECT   51   52  130  131
CONECT   52   53  132  133
CONECT   53   54  134  135
CONECT   54   55  136  137
CONECT   55   56  138  139
CONECT   56   57  140  141
CONECT   57   58  142  143
CONECT   58   59  144  145
CONECT   59   60  146  147
CONECT   60   61  148  149
CONECT   61   62  150  151
CONECT   62   63  152  153
CONECT   63   64  154  155
CONECT   64   65  156  157
CONECT   65   66  158  159
CONECT   66  160  161  162
END
Download

SMILES for HMDB0011132 (1,2-Dioctadecanoyl-3-(galactosyl-B-1-6-galactosyl-B-1)-glycerol)

CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1OC(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCC
Download

INCHI for HMDB0011132 (1,2-Dioctadecanoyl-3-(galactosyl-B-1-6-galactosyl-B-1)-glycerol)

InChI=1S/C51H96O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h39-41,44-52,55-60H,3-38H2,1-2H3/t39-,40-,41?,44-,45-,46+,47+,48-,49-,50-,51-/m1/s1
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
1,2-Dioctadecanoyl-3-(GLCB1-6GLCB1)-sn-glycerolHMDB
DGDGHMDB
Digalactosyl diacyl glycerolHMDB
[(2S)-1-Octadecanoyloxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] octadecanoateHMDB
[(2S)-1-Octadecanoyloxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] octadecanoic acidHMDB
[1-(Octadecanoyloxymethyl)-2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-ethyl] octadecanoateHMDB
[1-(Octadecanoyloxymethyl)-2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-ethyl] octadecanoic acidHMDB
(2S)-1-(Octadecanoyloxy)-3-{[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl octadecanoic acidGenerator
1,2-Dioctadecanoyl-3-(galactosyl-b-1->6-galactosyl-b-1)-glycerolGenerator
1,2-Dioctadecanoyl-3-(galactosyl-β-1->6-galactosyl-β-1)-glycerolGenerator
Chemical FormulaC51H96O15
Average Molecular Weight949.2989
Monoisotopic Molecular Weight948.674922402
IUPAC Name(2S)-1-(octadecanoyloxy)-3-{[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl octadecanoate
Traditional Name(2S)-1-(octadecanoyloxy)-3-{[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl octadecanoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1OC(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C51H96O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h39-41,44-52,55-60H,3-38H2,1-2H3/t39-,40-,41?,44-,45-,46+,47+,48-,49-,50-,51-/m1/s1
InChI KeyLDQFLSUQYHBXSX-HPPMYKKZSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as glycosyldiacylglycerols. These are diacylglycerols that carry a saccharide moiety linked to the glycerol.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassGlycosylglycerols
Direct ParentGlycosyldiacylglycerols
Alternative Parents
Substituents
  • Glycosyldiacylglycerol
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Fatty acid ester
  • Fatty acyl
  • Oxane
  • Dicarboxylic acid or derivatives
  • Secondary alcohol
  • Carboxylic acid ester
  • Oxacycle
  • Polyol
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Acetal
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • Alcohol
  • Carbonyl group
  • Organooxygen compound
  • Primary alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
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 Solubility0.0021 g/LALOGPS
logP7.09ALOGPS
logP10.24ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)11.91ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area231.13 ŲChemAxon
Rotatable Bond Count44ChemAxon
Refractivity250.93 m³·mol⁻¹ChemAxon
Polarizability115.73 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+310.4930932474
DeepCCS[M-H]-308.94430932474
DeepCCS[M-2H]-343.9330932474
DeepCCS[M+Na]+317.53930932474
AllCCS[M+H]+313.832859911
AllCCS[M+H-H2O]+314.132859911
AllCCS[M+NH4]+313.532859911
AllCCS[M+Na]+313.532859911
AllCCS[M-H]-326.832859911
AllCCS[M+Na-2H]-331.732859911
AllCCS[M+HCOO]-337.132859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. 9.78 minutes32390414
Predicted by Siyang on May 30, 202226.6185 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.87 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid107.0 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid6075.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid179.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid366.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid198.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1009.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1272.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid1295.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)437.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid2773.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1150.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid3106.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid982.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid764.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate239.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA196.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water9.4 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dioctadecanoyl-3-(galactosyl-B-1-6-galactosyl-B-1)-glycerol 10V, Positive-QTOFsplash10-015a-0142009108-15878d0d87479d40aa8c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dioctadecanoyl-3-(galactosyl-B-1-6-galactosyl-B-1)-glycerol 20V, Positive-QTOFsplash10-014i-0267039302-d80320d9f1b08602e21d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dioctadecanoyl-3-(galactosyl-B-1-6-galactosyl-B-1)-glycerol 40V, Positive-QTOFsplash10-016r-1597135462-a199496a73bcc29a46232017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dioctadecanoyl-3-(galactosyl-B-1-6-galactosyl-B-1)-glycerol 10V, Negative-QTOFsplash10-00o0-1292013104-f3042ac22e42d492a9062017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dioctadecanoyl-3-(galactosyl-B-1-6-galactosyl-B-1)-glycerol 20V, Negative-QTOFsplash10-02cr-2492002002-8bcd4ed278a6c649f5652017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dioctadecanoyl-3-(galactosyl-B-1-6-galactosyl-B-1)-glycerol 40V, Negative-QTOFsplash10-001i-4391000100-d59b61af5f197bdc6ac02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dioctadecanoyl-3-(galactosyl-B-1-6-galactosyl-B-1)-glycerol 10V, Negative-QTOFsplash10-001i-0094003003-e5f97d726399d44811562021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dioctadecanoyl-3-(galactosyl-B-1-6-galactosyl-B-1)-glycerol 20V, Negative-QTOFsplash10-067r-7359017261-dc6519abf0d56894140e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dioctadecanoyl-3-(galactosyl-B-1-6-galactosyl-B-1)-glycerol 40V, Negative-QTOFsplash10-0a59-9166000000-f2609c1c23cfb48d2ebc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dioctadecanoyl-3-(galactosyl-B-1-6-galactosyl-B-1)-glycerol 10V, Positive-QTOFsplash10-0012-7102014219-5c22e98057afa40619c62021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dioctadecanoyl-3-(galactosyl-B-1-6-galactosyl-B-1)-glycerol 20V, Positive-QTOFsplash10-0015-9222000103-f5297be5abcaad28ec4f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dioctadecanoyl-3-(galactosyl-B-1-6-galactosyl-B-1)-glycerol 40V, Positive-QTOFsplash10-0006-9001000000-098dbc0e0bf5562f85e02021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB027911
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53480668
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. Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165 ]
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Enzymes

Enzyme Details
1. Alpha-galactosidase A
General function:
Involved in catalytic activity
Specific function:
Not Available
Gene Name:
GLA
Uniprot ID:
P06280
Molecular weight:
Not Available
Enzyme Details
2. Galactosidase, alpha
General function:
Involved in catalytic activity
Specific function:
Not Available
Gene Name:
GLA
Uniprot ID:
Q53Y83
Molecular weight:
48766.3