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Showing metabocard for Alpha-Heptasaccharide (HMDB0006611)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2007-05-25 10:07:00 UTC
Update Date2021-09-14 15:18:58 UTC
HMDB IDHMDB0006611
Secondary Accession Numbers
  • HMDB06611
Metabolite Identification
Common NameAlpha-Heptasaccharide
DescriptionAlpha-Heptasaccharide belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Alpha-Heptasaccharide has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make Alpha-heptasaccharide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Alpha-Heptasaccharide.
Structure
Data?1582752396
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0006611 (Alpha-Heptasaccharide)


  Mrv0541 06301311532D          

 82 87  0  0  0  0            999 V2000
   -2.3517   -2.2284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3517   -3.0535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6371   -3.4660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9227   -3.0535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9227   -2.2284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6371   -1.8159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0637   -3.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7783   -3.0520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4903   -3.4631    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7783   -2.2270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2023   -3.0520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4928   -1.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4928   -0.9895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0639   -1.8144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2023   -2.2298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4903   -4.2853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6371   -4.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7536   -1.4385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3515   -0.5783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 18 21  1  0  0  0  0
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M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  2  73  74
M  SBL   1  1  78
M  SMT   1 ^CHO
M  SAP   1  1  73  11  1
M  SCL   1 CXN
M  SDS EXP  1   1
M  SAL   2  4  75  76  77  78
M  SBL   2  1  79
M  SMT   2 ^NHAc
M  SAP   2  1  75  58  1
M  SCL   2 CXN
M  SDS EXP  1   2
M  SAL   3  4  79  80  81  82
M  SBL   3  1  80
M  SMT   3 ^NHAc
M  SAP   3  1  79  27  1
M  SCL   3 CXN
M  SDS EXP  1   3
M  END
Download

3D MOL for HMDB0006611 (Alpha-Heptasaccharide)

HMDB0006611
     RDKit          3D
Alpha-Heptasaccharide
160165  0  0  0  0  0  0  0  0999 V2000
    0.3162    2.0766   -3.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5741    1.0241   -2.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860    0.7028   -3.5741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798    0.4114   -1.6560 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1384   -0.5717   -1.1403 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5261   -1.9197   -0.8109 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3239   -2.7495   -1.8750 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0261   -3.0451   -2.0903 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3544   -4.4763   -1.8363 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2780   -5.0326   -1.1056 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5987   -5.3215   -3.0285 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3563   -6.0803   -3.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269   -6.6758   -2.3882 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1966   -4.7346   -4.0990 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6530   -3.4305   -3.8713 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2567   -3.0198   -5.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6035   -2.8069   -4.8341 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1327   -1.5396   -5.3657 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4974   -1.4008   -5.0721 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358   -0.2883   -4.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5536   -0.0444   -3.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3902   -4.0255   -5.3703 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7386   -3.8632   -5.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9033   -4.3947   -6.7163 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2723   -3.4688   -7.6561 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2861   -5.7876   -7.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8600   -5.9605   -8.1603 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4666   -2.6236   -3.4643 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6891   -1.2446   -3.4757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3125   -2.5879    0.1346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6665   -2.5016   -0.0648 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1322   -3.3260   -1.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5065   -3.2209   -1.4122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2027   -1.0613   -0.1214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1703   -0.7891    0.7917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3603   -0.4769    0.1625 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6473    0.8929    0.3307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4781    1.3040   -0.7255 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6656    1.9147   -1.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3936    0.2320   -1.2164 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9602   -0.3197   -2.4397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7321   -0.8236   -0.2041 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3670   -1.8723   -0.8785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5280   -1.3141    0.5803 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8017   -1.0882    1.9305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9177   -0.2129    0.0742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1427    1.0613    0.3937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0066    1.2918    1.7766 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3113    1.5167    2.2040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3179    1.8235    3.5403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6873    1.8599    4.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2694    0.6277    4.0073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7633    3.2648    3.5787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4219    3.9654    2.5944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2682    3.1817    3.2948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7958    4.4660    3.1175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1015    4.9735    4.2047 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1960    5.3436    3.9794 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7298    6.2134    4.8869 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1709    5.7738    5.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317    4.4929    5.7109 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0385    6.2095    6.2408 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1200    4.9871    6.8722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3840    6.6684    6.0168 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0006611 (Alpha-Heptasaccharide)


  Mrv0541 06301311532D          

 82 87  0  0  0  0            999 V2000
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    5.7144    1.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7143    3.4256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2853    4.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4288    2.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9326    1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3451    2.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9326    2.8950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1076    2.8950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3049    2.1805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1076    1.4661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3049    0.7516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1299    2.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5055    3.4470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3451    3.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9143   -3.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3254   -2.3399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8564    3.4256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709    4.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8564    4.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1419    4.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0176   -1.8124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970   -0.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175   -0.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7320   -0.5749    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
  2  7  1  6  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  1  0  0  0
 11 15  1  6  0  0  0
  9 16  1  6  0  0  0
  3 17  1  1  0  0  0
  6 18  1  6  0  0  0
  5 19  1  6  0  0  0
  4 20  1  6  0  0  0
 18 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 22 20  1  1  0  0  0
 24 28  1  1  0  0  0
 26 29  1  1  0  0  0
 25 30  1  6  0  0  0
 28 31  1  0  0  0  0
 32 30  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 36 38  1  1  0  0  0
 35 39  1  1  0  0  0
 34 40  1  1  0  0  0
 33 41  1  6  0  0  0
 42 29  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 42  1  0  0  0  0
 44 48  1  1  0  0  0
 45 49  1  1  0  0  0
 46 50  1  1  0  0  0
 48 51  1  0  0  0  0
 47 52  1  6  0  0  0
 53 50  1  6  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 53  1  0  0  0  0
 55 59  1  1  0  0  0
 56 60  1  1  0  0  0
 57 61  1  1  0  0  0
 59 62  1  0  0  0  0
 52 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 63  1  0  0  0  0
 68 69  1  1  0  0  0
 67 70  1  6  0  0  0
 66 71  1  6  0  0  0
 65 72  1  6  0  0  0
 11 73  1  0  0  0  0
 58 75  1  6  0  0  0
 27 79  1  6  0  0  0
 73 74  2  0  0  0  0
 75 77  1  0  0  0  0
 76 77  2  0  0  0  0
 77 78  1  0  0  0  0
 79 81  1  0  0  0  0
 80 81  2  0  0  0  0
 81 82  1  0  0  0  0
M  STY  3   1 SUP   2 SUP   3 SUP
M  SAL   1  2  73  74
M  SBL   1  1  78
M  SMT   1 ^CHO
M  SAP   1  1  73  11  1
M  SCL   1 CXN
M  SDS EXP  1   1
M  SAL   2  4  75  76  77  78
M  SBL   2  1  79
M  SMT   2 ^NHAc
M  SAP   2  1  75  58  1
M  SCL   2 CXN
M  SDS EXP  1   2
M  SAL   3  4  79  80  81  82
M  SBL   3  1  80
M  SMT   3 ^NHAc
M  SAP   3  1  79  27  1
M  SCL   3 CXN
M  SDS EXP  1   3
M  END
> <DATABASE_ID>
HMDB0006611

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2OC2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C46H78N2O34/c1-11-23(59)30(66)32(68)43(71-11)78-36-20(10-54)76-42(80-38-27(63)18(8-52)74-45(34(38)70)77-35(16(58)6-50)25(61)15(57)5-49)22(48-14(4)56)37(36)79-46-40(82-44-33(69)31(67)24(60)12(2)72-44)39(28(64)19(9-53)75-46)81-41-21(47-13(3)55)29(65)26(62)17(7-51)73-41/h5,11-12,15-46,50-54,57-70H,6-10H2,1-4H3,(H,47,55)(H,48,56)/t11-,12-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28-,29+,30+,31+,32-,33-,34+,35+,36+,37+,38-,39-,40+,41+,42-,43-,44?,45-,46-/m0/s1

> <INCHI_KEY>
YJCAHLHWIAUVGH-UWRBOSPOSA-N

> <FORMULA>
C46H78N2O34

> <MOLECULAR_WEIGHT>
1203.1045

> <EXACT_MASS>
1202.443597654

> <JCHEM_ACCEPTOR_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
114.96267256668077

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
21

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-4-{[(2R,3R,4S,5S,6R)-4-{[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide

> <ALOGPS_LOGP>
-1.78

> <JCHEM_LOGP>
-12.675624890999998

> <ALOGPS_LOGS>
-0.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.641425696685669

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.303754330528035

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6887572997661087

> <JCHEM_POLAR_SURFACE_AREA>
570.4000000000002

> <JCHEM_REFRACTIVITY>
250.94060000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-4-{[(2R,3R,4S,5S,6R)-4-{[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0006611 (Alpha-Heptasaccharide)

HMDB0006611
     RDKit          3D
Alpha-Heptasaccharide
160165  0  0  0  0  0  0  0  0999 V2000
    0.3162    2.0766   -3.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5741    1.0241   -2.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860    0.7028   -3.5741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798    0.4114   -1.6560 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1384   -0.5717   -1.1403 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5261   -1.9197   -0.8109 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3239   -2.7495   -1.8750 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0261   -3.0451   -2.0903 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3544   -4.4763   -1.8363 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2780   -5.0326   -1.1056 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5987   -5.3215   -3.0285 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3563   -6.0803   -3.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269   -6.6758   -2.3882 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1966   -4.7346   -4.0990 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6530   -3.4305   -3.8713 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2567   -3.0198   -5.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6035   -2.8069   -4.8341 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1327   -1.5396   -5.3657 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4974   -1.4008   -5.0721 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358   -0.2883   -4.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5536   -0.0444   -3.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3902   -4.0255   -5.3703 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7386   -3.8632   -5.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9033   -4.3947   -6.7163 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2723   -3.4688   -7.6561 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2861   -5.7876   -7.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8600   -5.9605   -8.1603 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4666   -2.6236   -3.4643 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6891   -1.2446   -3.4757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3125   -2.5879    0.1346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6665   -2.5016   -0.0648 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1322   -3.3260   -1.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5065   -3.2209   -1.4122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2027   -1.0613   -0.1214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1703   -0.7891    0.7917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3603   -0.4769    0.1625 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6473    0.8929    0.3307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4781    1.3040   -0.7255 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6656    1.9147   -1.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3936    0.2320   -1.2164 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9602   -0.3197   -2.4397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7321   -0.8236   -0.2041 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3670   -1.8723   -0.8785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5280   -1.3141    0.5803 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8017   -1.0882    1.9305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9177   -0.2129    0.0742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1427    1.0613    0.3937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0066    1.2918    1.7766 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3113    1.5167    2.2040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3179    1.8235    3.5403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6873    1.8599    4.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2694    0.6277    4.0073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7633    3.2648    3.5787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4219    3.9654    2.5944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2682    3.1817    3.2948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7958    4.4660    3.1175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1015    4.9735    4.2047 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1960    5.3436    3.9794 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7298    6.2134    4.8869 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1709    5.7738    5.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317    4.4929    5.7109 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0385    6.2095    6.2408 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1200    4.9871    6.8722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3840    6.6684    6.0168 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1328    6.0807    7.0614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347    6.1657    4.7226 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0295    7.1826    3.6976 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2548    7.5155    3.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556    8.5587    2.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3128    6.9287    3.4470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519    2.2184    2.1977 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1900    1.4775    2.5644 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3429    1.8197    1.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9020    0.8126    1.1675 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    1.0454    0.5954 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9997    2.0282   -0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1753    1.5914    1.5331 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4425    2.9138    1.1777 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5987    1.4997    2.9254 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5164    1.8973    3.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3091    2.3026    2.9979 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7608    2.2430    4.2570 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3851    1.8160   -3.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0916    2.3449   -4.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1548    2.9966   -2.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5712    0.7132   -1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8893   -0.8119   -1.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4425   -1.6990   -0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5816   -2.4526   -1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245   -4.5854   -1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4350   -5.0475   -0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059   -6.1476   -2.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6245   -6.8545   -4.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2909   -5.3544   -4.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1735   -7.6620   -2.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987   -3.4719   -3.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213   -2.8885   -3.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0915   -1.5357   -6.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9538   -0.9036   -5.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9666    0.5526   -5.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984   -0.2124   -5.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2346    0.8915   -3.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1259   -4.9098   -4.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0412   -3.9372   -4.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676   -4.4072   -6.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6555   -3.4006   -8.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0722   -6.6479   -6.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489   -2.7899   -4.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2362   -0.7847   -4.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1461   -2.9490    0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5965   -3.0824   -2.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9650   -4.3986   -0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9078   -4.0826   -1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5182   -0.9533   -1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1973   -0.5765   -0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0738    2.1597   -0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3293    2.5725   -2.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8425    2.5451   -1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2322    1.1867   -2.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3712    0.7340   -1.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6747   -0.8283   -2.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5193   -0.3722    0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1602   -1.4466   -1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3548   -2.3628    0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4883   -0.3928    2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4655   -0.7340    0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7539    0.2774    2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6738    1.1929    4.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5667    2.0550    5.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3397    2.6415    3.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2558    0.6452    3.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9968    3.6431    4.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0485    3.4542    2.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8558    2.8021    4.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0875    4.2389    5.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8316    7.2656    4.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721    6.4962    5.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861    5.7822    4.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6820    4.5165    6.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5972    6.9441    6.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1040    5.0587    7.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4572    7.7567    6.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9160    5.1053    7.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9539    5.7733    4.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1800    7.6864    3.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3951    9.1252    2.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4847    8.1186    1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1509    9.2904    2.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6095    2.8671    1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1356    2.6537    1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5045    0.0956    0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9041    1.4995   -1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1296    2.6982   -0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9525    2.6232   -0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0834    0.9683    1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2956    3.1647    1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3474    0.4358    3.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470    2.8861    3.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5735    3.3431    2.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3716    1.3459    4.4131 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
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 81159  1  6
 82160  1  0
M  END
Download

PDB for HMDB0006611 (Alpha-Heptasaccharide)

HEADER    PROTEIN                                 30-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-13         0                                  
HETATM    1  O   UNK     0      -4.390  -4.160   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.390  -5.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.056  -6.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.722  -5.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.722  -4.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.056  -3.390   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.719  -6.467   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -7.053  -5.697   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.382  -6.464   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.053  -4.157   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.711  -5.697   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.387  -3.387   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -8.387  -1.847   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -5.719  -3.387   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -9.711  -4.162   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -8.382  -7.999   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -3.056  -8.010   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.056  -1.850   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.407  -2.685   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -0.116  -6.357   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -4.389  -1.079   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.301  -5.693   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.635  -6.463   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.969  -5.693   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.969  -4.153   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.635  -3.383   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.301  -4.153   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.298  -6.461   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.665  -1.691   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.298  -3.386   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.298  -7.995   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.068  -3.367   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.839  -4.701   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.379  -4.701   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.149  -3.367   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.379  -2.033   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.839  -2.033   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      10.479  -0.810   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      11.689  -3.367   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      10.146  -6.030   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       7.071  -6.030   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.998  -0.536   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.332  -1.306   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.666  -0.536   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.666   1.004   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.332   1.774   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.998   1.004   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.995  -1.303   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       7.995   1.772   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       5.332   3.314   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       9.324  -0.536   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       2.511   1.403   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       6.666   4.084   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       7.999   3.314   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       9.333   4.084   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       9.333   5.624   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       7.999   6.394   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       6.666   5.624   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      10.667   3.314   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      10.667   6.394   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       7.999   7.934   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      12.000   4.085   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       1.741   2.737   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       2.511   4.070   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       1.741   5.404   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       0.201   5.404   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -0.569   4.070   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       0.201   2.737   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      -0.569   1.403   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -2.109   4.070   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      -0.944   6.434   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0       2.511   6.738   0.000  0.00  0.00           C+0
HETATM   73  C   ^CHO     1     -11.040  -5.697   0.000  0.00  0.00           C+0
HETATM   74  O   ^CHO     1     -11.807  -4.368   0.000  0.00  0.00           O+0
HETATM   75  N   ^NHAc     2       5.332   6.394   0.000  0.00  0.00           N+0
HETATM   76  O   ^NHAc     2       6.666   8.704   0.000  0.00  0.00           O+0
HETATM   77  C   ^NHAc     2       5.332   7.934   0.000  0.00  0.00           C+0
HETATM   78  C   ^NHAc     2       3.998   8.704   0.000  0.00  0.00           C+0
HETATM   79  N   ^NHAc     3      -0.033  -3.383   0.000  0.00  0.00           N+0
HETATM   80  O   ^NHAc     3       1.301  -1.073   0.000  0.00  0.00           O+0
HETATM   81  C   ^NHAc     3      -0.033  -1.843   0.000  0.00  0.00           C+0
HETATM   82  C   ^NHAc     3      -1.366  -1.073   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4   17                                                  
CONECT    4    3    5   20                                                  
CONECT    5    4    6   19                                                  
CONECT    6    5    1   18                                                  
CONECT    7    2    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8   11   16                                                  
CONECT   10    8   12   14                                                  
CONECT   11    9   15   73                                                  
CONECT   12   10   13                                                       
CONECT   13   12                                                            
CONECT   14   10                                                            
CONECT   15   11                                                            
CONECT   16    9                                                            
CONECT   17    3                                                            
CONECT   18    6   21                                                       
CONECT   19    5                                                            
CONECT   20    4   22                                                       
CONECT   21   18                                                            
CONECT   22   23   27   20                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26   22   79                                                  
CONECT   28   24   31                                                       
CONECT   29   26   42                                                       
CONECT   30   25   32                                                       
CONECT   31   28                                                            
CONECT   32   30   33   37                                                  
CONECT   33   32   34   41                                                  
CONECT   34   33   35   40                                                  
CONECT   35   34   36   39                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36   32                                                       
CONECT   38   36                                                            
CONECT   39   35                                                            
CONECT   40   34                                                            
CONECT   41   33                                                            
CONECT   42   29   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   48                                                  
CONECT   45   44   46   49                                                  
CONECT   46   45   47   50                                                  
CONECT   47   46   42   52                                                  
CONECT   48   44   51                                                       
CONECT   49   45                                                            
CONECT   50   46   53                                                       
CONECT   51   48                                                            
CONECT   52   47   63                                                       
CONECT   53   50   54   58                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   59                                                  
CONECT   56   55   57   60                                                  
CONECT   57   56   58   61                                                  
CONECT   58   57   53   75                                                  
CONECT   59   55   62                                                       
CONECT   60   56                                                            
CONECT   61   57                                                            
CONECT   62   59                                                            
CONECT   63   52   64   68                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   72                                                  
CONECT   66   65   67   71                                                  
CONECT   67   66   68   70                                                  
CONECT   68   67   63   69                                                  
CONECT   69   68                                                            
CONECT   70   67                                                            
CONECT   71   66                                                            
CONECT   72   65                                                            
CONECT   73   11   74                                                       
CONECT   74   73                                                            
CONECT   75   58   77                                                       
CONECT   76   77                                                            
CONECT   77   75   76   78                                                  
CONECT   78   77                                                            
CONECT   79   27   81                                                       
CONECT   80   81                                                            
CONECT   81   79   80   82                                                  
CONECT   82   81                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  174    0
END
Download

3D PDB for HMDB0006611 (Alpha-Heptasaccharide)

COMPND    HMDB0006611
HETATM    1  C1  UNL     1       0.316   2.077  -3.489  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.574   1.024  -2.912  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.586   0.703  -3.574  1.00  0.00           O  
HETATM    4  N1  UNL     1      -0.280   0.411  -1.656  1.00  0.00           N  
HETATM    5  C3  UNL     1      -1.138  -0.572  -1.140  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.526  -1.920  -0.811  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.324  -2.750  -1.875  1.00  0.00           O  
HETATM    8  C5  UNL     1       1.026  -3.045  -2.090  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.354  -4.476  -1.836  1.00  0.00           C  
HETATM   10  O3  UNL     1       0.278  -5.033  -1.106  1.00  0.00           O  
HETATM   11  C7  UNL     1       1.599  -5.322  -3.028  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.356  -6.080  -3.477  1.00  0.00           C  
HETATM   13  O4  UNL     1      -0.227  -6.676  -2.388  1.00  0.00           O  
HETATM   14  O5  UNL     1       2.197  -4.735  -4.099  1.00  0.00           O  
HETATM   15  C9  UNL     1       2.653  -3.430  -3.871  1.00  0.00           C  
HETATM   16  O6  UNL     1       3.257  -3.020  -5.065  1.00  0.00           O  
HETATM   17  C10 UNL     1       4.604  -2.807  -4.834  1.00  0.00           C  
HETATM   18  C11 UNL     1       5.133  -1.540  -5.366  1.00  0.00           C  
HETATM   19  O7  UNL     1       6.497  -1.401  -5.072  1.00  0.00           O  
HETATM   20  C12 UNL     1       4.436  -0.288  -4.930  1.00  0.00           C  
HETATM   21  O8  UNL     1       4.554  -0.044  -3.568  1.00  0.00           O  
HETATM   22  C13 UNL     1       5.390  -4.026  -5.370  1.00  0.00           C  
HETATM   23  O9  UNL     1       6.739  -3.863  -5.213  1.00  0.00           O  
HETATM   24  C14 UNL     1       4.903  -4.395  -6.716  1.00  0.00           C  
HETATM   25  O10 UNL     1       5.272  -3.469  -7.656  1.00  0.00           O  
HETATM   26  C15 UNL     1       5.286  -5.788  -7.110  1.00  0.00           C  
HETATM   27  O11 UNL     1       5.860  -5.961  -8.160  1.00  0.00           O  
HETATM   28  C16 UNL     1       1.467  -2.624  -3.464  1.00  0.00           C  
HETATM   29  O12 UNL     1       1.689  -1.245  -3.476  1.00  0.00           O  
HETATM   30  O13 UNL     1      -1.313  -2.588   0.135  1.00  0.00           O  
HETATM   31  C17 UNL     1      -2.667  -2.502  -0.065  1.00  0.00           C  
HETATM   32  C18 UNL     1      -3.132  -3.326  -1.244  1.00  0.00           C  
HETATM   33  O14 UNL     1      -4.506  -3.221  -1.412  1.00  0.00           O  
HETATM   34  C19 UNL     1      -3.203  -1.061  -0.121  1.00  0.00           C  
HETATM   35  O15 UNL     1      -4.170  -0.789   0.792  1.00  0.00           O  
HETATM   36  C20 UNL     1      -5.360  -0.477   0.162  1.00  0.00           C  
HETATM   37  O16 UNL     1      -5.647   0.893   0.331  1.00  0.00           O  
HETATM   38  C21 UNL     1      -6.478   1.304  -0.726  1.00  0.00           C  
HETATM   39  C22 UNL     1      -5.666   1.915  -1.847  1.00  0.00           C  
HETATM   40  C23 UNL     1      -7.394   0.232  -1.216  1.00  0.00           C  
HETATM   41  O17 UNL     1      -6.960  -0.320  -2.440  1.00  0.00           O  
HETATM   42  C24 UNL     1      -7.732  -0.824  -0.204  1.00  0.00           C  
HETATM   43  O18 UNL     1      -8.367  -1.872  -0.879  1.00  0.00           O  
HETATM   44  C25 UNL     1      -6.528  -1.314   0.580  1.00  0.00           C  
HETATM   45  O19 UNL     1      -6.802  -1.088   1.930  1.00  0.00           O  
HETATM   46  C26 UNL     1      -1.918  -0.213   0.074  1.00  0.00           C  
HETATM   47  O20 UNL     1      -2.143   1.061   0.394  1.00  0.00           O  
HETATM   48  C27 UNL     1      -2.007   1.292   1.777  1.00  0.00           C  
HETATM   49  O21 UNL     1      -3.311   1.517   2.204  1.00  0.00           O  
HETATM   50  C28 UNL     1      -3.318   1.824   3.540  1.00  0.00           C  
HETATM   51  C29 UNL     1      -4.687   1.860   4.156  1.00  0.00           C  
HETATM   52  O22 UNL     1      -5.269   0.628   4.007  1.00  0.00           O  
HETATM   53  C30 UNL     1      -2.763   3.265   3.579  1.00  0.00           C  
HETATM   54  O23 UNL     1      -3.422   3.965   2.594  1.00  0.00           O  
HETATM   55  C31 UNL     1      -1.268   3.182   3.295  1.00  0.00           C  
HETATM   56  O24 UNL     1      -0.796   4.466   3.117  1.00  0.00           O  
HETATM   57  C32 UNL     1      -0.102   4.974   4.205  1.00  0.00           C  
HETATM   58  O25 UNL     1       1.196   5.344   3.979  1.00  0.00           O  
HETATM   59  C33 UNL     1       1.730   6.213   4.887  1.00  0.00           C  
HETATM   60  C34 UNL     1       3.171   5.774   5.178  1.00  0.00           C  
HETATM   61  O26 UNL     1       3.232   4.493   5.711  1.00  0.00           O  
HETATM   62  C35 UNL     1       1.038   6.210   6.241  1.00  0.00           C  
HETATM   63  O27 UNL     1       1.120   4.987   6.872  1.00  0.00           O  
HETATM   64  C36 UNL     1      -0.384   6.668   6.017  1.00  0.00           C  
HETATM   65  O28 UNL     1      -1.133   6.081   7.061  1.00  0.00           O  
HETATM   66  C37 UNL     1      -0.935   6.166   4.723  1.00  0.00           C  
HETATM   67  N2  UNL     1      -1.030   7.183   3.698  1.00  0.00           N  
HETATM   68  C38 UNL     1      -2.255   7.516   3.100  1.00  0.00           C  
HETATM   69  C39 UNL     1      -2.356   8.559   2.045  1.00  0.00           C  
HETATM   70  O29 UNL     1      -3.313   6.929   3.447  1.00  0.00           O  
HETATM   71  C40 UNL     1      -0.952   2.218   2.198  1.00  0.00           C  
HETATM   72  O30 UNL     1       0.190   1.477   2.564  1.00  0.00           O  
HETATM   73  C41 UNL     1       1.343   1.820   1.906  1.00  0.00           C  
HETATM   74  O31 UNL     1       1.902   0.813   1.168  1.00  0.00           O  
HETATM   75  C42 UNL     1       3.120   1.045   0.595  1.00  0.00           C  
HETATM   76  C43 UNL     1       3.000   2.028  -0.544  1.00  0.00           C  
HETATM   77  C44 UNL     1       4.175   1.591   1.533  1.00  0.00           C  
HETATM   78  O32 UNL     1       4.442   2.914   1.178  1.00  0.00           O  
HETATM   79  C45 UNL     1       3.599   1.500   2.925  1.00  0.00           C  
HETATM   80  O33 UNL     1       4.516   1.897   3.865  1.00  0.00           O  
HETATM   81  C46 UNL     1       2.309   2.303   2.998  1.00  0.00           C  
HETATM   82  O34 UNL     1       1.761   2.243   4.257  1.00  0.00           O  
HETATM   83  H1  UNL     1       1.385   1.816  -3.325  1.00  0.00           H  
HETATM   84  H2  UNL     1       0.092   2.345  -4.516  1.00  0.00           H  
HETATM   85  H3  UNL     1       0.155   2.997  -2.880  1.00  0.00           H  
HETATM   86  H4  UNL     1       0.571   0.713  -1.163  1.00  0.00           H  
HETATM   87  H5  UNL     1      -1.889  -0.812  -1.964  1.00  0.00           H  
HETATM   88  H6  UNL     1       0.442  -1.699  -0.341  1.00  0.00           H  
HETATM   89  H7  UNL     1       1.582  -2.453  -1.328  1.00  0.00           H  
HETATM   90  H8  UNL     1       2.224  -4.585  -1.115  1.00  0.00           H  
HETATM   91  H9  UNL     1       0.435  -5.048  -0.141  1.00  0.00           H  
HETATM   92  H10 UNL     1       2.306  -6.148  -2.694  1.00  0.00           H  
HETATM   93  H11 UNL     1       0.624  -6.854  -4.225  1.00  0.00           H  
HETATM   94  H12 UNL     1      -0.291  -5.354  -4.008  1.00  0.00           H  
HETATM   95  H13 UNL     1      -0.174  -7.662  -2.459  1.00  0.00           H  
HETATM   96  H14 UNL     1       3.399  -3.472  -3.078  1.00  0.00           H  
HETATM   97  H15 UNL     1       4.821  -2.889  -3.720  1.00  0.00           H  
HETATM   98  H16 UNL     1       5.092  -1.536  -6.497  1.00  0.00           H  
HETATM   99  H17 UNL     1       6.954  -0.904  -5.796  1.00  0.00           H  
HETATM  100  H18 UNL     1       4.967   0.553  -5.490  1.00  0.00           H  
HETATM  101  H19 UNL     1       3.398  -0.212  -5.282  1.00  0.00           H  
HETATM  102  H20 UNL     1       4.235   0.891  -3.434  1.00  0.00           H  
HETATM  103  H21 UNL     1       5.126  -4.910  -4.690  1.00  0.00           H  
HETATM  104  H22 UNL     1       7.041  -3.937  -4.291  1.00  0.00           H  
HETATM  105  H23 UNL     1       3.768  -4.407  -6.720  1.00  0.00           H  
HETATM  106  H24 UNL     1       4.655  -3.401  -8.423  1.00  0.00           H  
HETATM  107  H25 UNL     1       5.072  -6.648  -6.493  1.00  0.00           H  
HETATM  108  H26 UNL     1       0.649  -2.790  -4.222  1.00  0.00           H  
HETATM  109  H27 UNL     1       1.236  -0.785  -4.225  1.00  0.00           H  
HETATM  110  H28 UNL     1      -3.146  -2.949   0.836  1.00  0.00           H  
HETATM  111  H29 UNL     1      -2.596  -3.082  -2.157  1.00  0.00           H  
HETATM  112  H30 UNL     1      -2.965  -4.399  -0.924  1.00  0.00           H  
HETATM  113  H31 UNL     1      -4.908  -4.083  -1.642  1.00  0.00           H  
HETATM  114  H32 UNL     1      -3.518  -0.953  -1.178  1.00  0.00           H  
HETATM  115  H33 UNL     1      -5.197  -0.576  -0.936  1.00  0.00           H  
HETATM  116  H34 UNL     1      -7.074   2.160  -0.298  1.00  0.00           H  
HETATM  117  H35 UNL     1      -6.329   2.572  -2.470  1.00  0.00           H  
HETATM  118  H36 UNL     1      -4.842   2.545  -1.467  1.00  0.00           H  
HETATM  119  H37 UNL     1      -5.232   1.187  -2.530  1.00  0.00           H  
HETATM  120  H38 UNL     1      -8.371   0.734  -1.490  1.00  0.00           H  
HETATM  121  H39 UNL     1      -7.675  -0.828  -2.880  1.00  0.00           H  
HETATM  122  H40 UNL     1      -8.519  -0.372   0.469  1.00  0.00           H  
HETATM  123  H41 UNL     1      -9.160  -1.447  -1.316  1.00  0.00           H  
HETATM  124  H42 UNL     1      -6.355  -2.363   0.354  1.00  0.00           H  
HETATM  125  H43 UNL     1      -7.488  -0.393   2.029  1.00  0.00           H  
HETATM  126  H44 UNL     1      -1.466  -0.734   0.978  1.00  0.00           H  
HETATM  127  H45 UNL     1      -1.754   0.277   2.223  1.00  0.00           H  
HETATM  128  H46 UNL     1      -2.674   1.193   4.151  1.00  0.00           H  
HETATM  129  H47 UNL     1      -4.567   2.055   5.233  1.00  0.00           H  
HETATM  130  H48 UNL     1      -5.340   2.642   3.683  1.00  0.00           H  
HETATM  131  H49 UNL     1      -6.256   0.645   3.988  1.00  0.00           H  
HETATM  132  H50 UNL     1      -2.997   3.643   4.583  1.00  0.00           H  
HETATM  133  H51 UNL     1      -4.048   3.454   2.059  1.00  0.00           H  
HETATM  134  H52 UNL     1      -0.856   2.802   4.263  1.00  0.00           H  
HETATM  135  H53 UNL     1      -0.088   4.239   5.030  1.00  0.00           H  
HETATM  136  H54 UNL     1       1.832   7.266   4.547  1.00  0.00           H  
HETATM  137  H55 UNL     1       3.672   6.496   5.875  1.00  0.00           H  
HETATM  138  H56 UNL     1       3.786   5.782   4.258  1.00  0.00           H  
HETATM  139  H57 UNL     1       3.682   4.516   6.589  1.00  0.00           H  
HETATM  140  H58 UNL     1       1.597   6.944   6.880  1.00  0.00           H  
HETATM  141  H59 UNL     1       1.104   5.059   7.859  1.00  0.00           H  
HETATM  142  H60 UNL     1      -0.457   7.757   6.073  1.00  0.00           H  
HETATM  143  H61 UNL     1      -0.916   5.105   7.117  1.00  0.00           H  
HETATM  144  H62 UNL     1      -1.954   5.773   4.898  1.00  0.00           H  
HETATM  145  H63 UNL     1      -0.180   7.686   3.384  1.00  0.00           H  
HETATM  146  H64 UNL     1      -1.395   9.125   2.055  1.00  0.00           H  
HETATM  147  H65 UNL     1      -2.485   8.119   1.041  1.00  0.00           H  
HETATM  148  H66 UNL     1      -3.151   9.290   2.222  1.00  0.00           H  
HETATM  149  H67 UNL     1      -0.609   2.867   1.340  1.00  0.00           H  
HETATM  150  H68 UNL     1       1.136   2.654   1.243  1.00  0.00           H  
HETATM  151  H69 UNL     1       3.504   0.096   0.106  1.00  0.00           H  
HETATM  152  H70 UNL     1       2.904   1.499  -1.528  1.00  0.00           H  
HETATM  153  H71 UNL     1       2.130   2.698  -0.480  1.00  0.00           H  
HETATM  154  H72 UNL     1       3.952   2.623  -0.641  1.00  0.00           H  
HETATM  155  H73 UNL     1       5.083   0.968   1.425  1.00  0.00           H  
HETATM  156  H74 UNL     1       5.296   3.165   1.564  1.00  0.00           H  
HETATM  157  H75 UNL     1       3.347   0.436   3.102  1.00  0.00           H  
HETATM  158  H76 UNL     1       4.547   2.886   3.908  1.00  0.00           H  
HETATM  159  H77 UNL     1       2.573   3.343   2.760  1.00  0.00           H  
HETATM  160  H78 UNL     1       1.372   1.346   4.413  1.00  0.00           H  
CONECT    1    2   83   84   85
CONECT    2    3    3    4
CONECT    4    5   86
CONECT    5    6   46   87
CONECT    6    7   30   88
CONECT    7    8
CONECT    8    9   28   89
CONECT    9   10   11   90
CONECT   10   91
CONECT   11   12   14   92
CONECT   12   13   93   94
CONECT   13   95
CONECT   14   15
CONECT   15   16   28   96
CONECT   16   17
CONECT   17   18   22   97
CONECT   18   19   20   98
CONECT   19   99
CONECT   20   21  100  101
CONECT   21  102
CONECT   22   23   24  103
CONECT   23  104
CONECT   24   25   26  105
CONECT   25  106
CONECT   26   27   27  107
CONECT   28   29  108
CONECT   29  109
CONECT   30   31
CONECT   31   32   34  110
CONECT   32   33  111  112
CONECT   33  113
CONECT   34   35   46  114
CONECT   35   36
CONECT   36   37   44  115
CONECT   37   38
CONECT   38   39   40  116
CONECT   39  117  118  119
CONECT   40   41   42  120
CONECT   41  121
CONECT   42   43   44  122
CONECT   43  123
CONECT   44   45  124
CONECT   45  125
CONECT   46   47  126
CONECT   47   48
CONECT   48   49   71  127
CONECT   49   50
CONECT   50   51   53  128
CONECT   51   52  129  130
CONECT   52  131
CONECT   53   54   55  132
CONECT   54  133
CONECT   55   56   71  134
CONECT   56   57
CONECT   57   58   66  135
CONECT   58   59
CONECT   59   60   62  136
CONECT   60   61  137  138
CONECT   61  139
CONECT   62   63   64  140
CONECT   63  141
CONECT   64   65   66  142
CONECT   65  143
CONECT   66   67  144
CONECT   67   68  145
CONECT   68   69   70   70
CONECT   69  146  147  148
CONECT   71   72  149
CONECT   72   73
CONECT   73   74   81  150
CONECT   74   75
CONECT   75   76   77  151
CONECT   76  152  153  154
CONECT   77   78   79  155
CONECT   78  156
CONECT   79   80   81  157
CONECT   80  158
CONECT   81   82  159
CONECT   82  160
END
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SMILES for HMDB0006611 (Alpha-Heptasaccharide)

C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2OC2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
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INCHI for HMDB0006611 (Alpha-Heptasaccharide)

InChI=1S/C46H78N2O34/c1-11-23(59)30(66)32(68)43(71-11)78-36-20(10-54)76-42(80-38-27(63)18(8-52)74-45(34(38)70)77-35(16(58)6-50)25(61)15(57)5-49)22(48-14(4)56)37(36)79-46-40(82-44-33(69)31(67)24(60)12(2)72-44)39(28(64)19(9-53)75-46)81-41-21(47-13(3)55)29(65)26(62)17(7-51)73-41/h5,11-12,15-46,50-54,57-70H,6-10H2,1-4H3,(H,47,55)(H,48,56)/t11-,12-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28-,29+,30+,31+,32-,33-,34+,35+,36+,37+,38-,39-,40+,41+,42-,43-,44?,45-,46-/m0/s1
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Synonyms
ValueSource
a-HeptasaccharideGenerator
Α-heptasaccharideGenerator
O-2-(acetylamino)-2-Deoxy-alpha-D-galactopyranosyl-(1->3)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-O-beta-D-galactopyranosyl-(1->3)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)- D-glucoseHMDB
O-2-(acetylamino)-2-Deoxy-alpha-delta-galactopyranosyl-(1->3)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-O-beta-delta-galactopyranosyl-(1->3)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)-O-beta-delta-galactopyranosyl-(1->4)- D-glucoseHMDB
N-[(2R,3R,4R,5R,6R)-2-{[(2R,3R,4S,5S,6R)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-4-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-4-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidateGenerator, HMDB
Chemical FormulaC46H78N2O34
Average Molecular Weight1203.1045
Monoisotopic Molecular Weight1202.443597654
IUPAC NameN-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-4-{[(2R,3R,4S,5S,6R)-4-{[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide
Traditional NameN-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-4-{[(2R,3R,4S,5S,6R)-4-{[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide
CAS Registry Number76472-96-3
SMILES
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2OC2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C46H78N2O34/c1-11-23(59)30(66)32(68)43(71-11)78-36-20(10-54)76-42(80-38-27(63)18(8-52)74-45(34(38)70)77-35(16(58)6-50)25(61)15(57)5-49)22(48-14(4)56)37(36)79-46-40(82-44-33(69)31(67)24(60)12(2)72-44)39(28(64)19(9-53)75-46)81-41-21(47-13(3)55)29(65)26(62)17(7-51)73-41/h5,11-12,15-46,50-54,57-70H,6-10H2,1-4H3,(H,47,55)(H,48,56)/t11-,12-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28-,29+,30+,31+,32-,33-,34+,35+,36+,37+,38-,39-,40+,41+,42-,43-,44?,45-,46-/m0/s1
InChI KeyYJCAHLHWIAUVGH-UWRBOSPOSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentOligosaccharides
Alternative Parents
Substituents
  • Oligosaccharide
  • Fatty acyl glycoside
  • N-acyl-alpha-hexosamine
  • Alkyl glycoside
  • Glycosyl compound
  • O-glycosyl compound
  • Beta-hydroxy aldehyde
  • Fatty acyl
  • Oxane
  • Acetamide
  • Alpha-hydroxyaldehyde
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Acetal
  • Carboxylic acid derivative
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Aldehyde
  • Primary alcohol
  • Organic nitrogen compound
  • Organonitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
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 Solubility153 g/LALOGPS
logP-1.8ALOGPS
logP-13ChemAxon
logS-0.9ALOGPS
pKa (Strongest Acidic)11.3ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count34ChemAxon
Hydrogen Donor Count21ChemAxon
Polar Surface Area570.4 ŲChemAxon
Rotatable Bond Count23ChemAxon
Refractivity250.94 m³·mol⁻¹ChemAxon
Polarizability114.96 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

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. Predicted by Afia on May 17, 2022.1.99 minutes32390414
Predicted by Siyang on May 30, 202216.2011 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20227.48 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid726.3 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1371.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid275.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid44.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid263.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid125.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid535.2 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 Acid478.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1168.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1018.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid200.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1541.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid403.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid605.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate701.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA796.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water720.0 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alpha-Heptasaccharide 10V, Positive-QTOFsplash10-000i-4900002000-7e8f87c7677eb05748772017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alpha-Heptasaccharide 20V, Positive-QTOFsplash10-001c-6901022022-c23ec95521b6ae6125402017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alpha-Heptasaccharide 40V, Positive-QTOFsplash10-06s9-5900021011-9ef92318f943e688c7862017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alpha-Heptasaccharide 10V, Negative-QTOFsplash10-000i-9510000002-e97b4187006af42587542017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alpha-Heptasaccharide 20V, Negative-QTOFsplash10-03gi-3900000001-fe87812b405790f24ce12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alpha-Heptasaccharide 40V, Negative-QTOFsplash10-01t9-5921500001-23e42e0da321032e76322017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alpha-Heptasaccharide 10V, Negative-QTOFsplash10-0zi0-2920000000-995c587a6018e562ab682021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alpha-Heptasaccharide 20V, Negative-QTOFsplash10-052g-4910000000-7d47a4e7b42ef05d04072021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alpha-Heptasaccharide 40V, Negative-QTOFsplash10-0a4l-9200000002-c9b2c1e6c2bf19434af32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alpha-Heptasaccharide 10V, Positive-QTOFsplash10-000i-9500000031-763545696f2465e320182021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alpha-Heptasaccharide 20V, Positive-QTOFsplash10-0gvt-8930000052-6cd0ce1e78f8ce0d629b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alpha-Heptasaccharide 40V, Positive-QTOFsplash10-0h91-9310000020-206d57e3bc1c80d52d172021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB024003
KNApSAcK IDNot Available
Chemspider ID59651615
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131750430
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1907841
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Sabharwal H, Sjoblad S, Lundblad A: Affinity chromatographic identification and quantitation of blood group A-active oligosaccharides in human milk and feces of breast-fed infants. J Pediatr Gastroenterol Nutr. 1991 May;12(4):474-9. [PubMed:1865282 ]
  2. Sabharwal H, Nilsson B, Chester MA, Sjoblad S, Lundblad A: Blood group specific oligosaccharides from faeces of a blood group A breast-fed infant. Mol Immunol. 1984 Nov;21(11):1105-12. [PubMed:6513935 ]