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Showing metabocard for LS tetrasaccharide d (HMDB0006608)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2007-05-25 09:48:07 UTC
Update Date2021-09-14 15:45:58 UTC
HMDB IDHMDB0006608
Secondary Accession Numbers
  • HMDB06608
Metabolite Identification
Common NameLS tetrasaccharide d
DescriptionLS tetrasaccharide d belongs to the class of organic compounds known as n-acylneuraminic acids. These are neuraminic acids carrying an N-acyl substituent. LS tetrasaccharide d 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 LS tetrasaccharide D a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on LS tetrasaccharide d.
Structure
Data?1582752396
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0006608 (LS tetrasaccharide d)


  Mrv0541 06301311382D          

 68 71  0  0  0  0            999 V2000
   -5.0494    0.5580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0494   -0.2670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3350   -0.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6205   -0.2670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6205    0.5580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3350    0.9705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9060   -0.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1915   -0.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4771   -0.6795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7626   -0.2670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7626    0.5580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4771    0.9705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1915    0.5580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0481   -0.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6663   -0.2670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3808   -0.6794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0953   -0.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953    0.5580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3808    0.9705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6663    0.5580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8098    0.9706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5242    0.5581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5242   -0.2669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2387   -0.6794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9532   -0.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9532    0.5581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2387    0.9705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2387    1.7955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6676    0.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3821    0.5581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2387   -1.5044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9532   -1.9169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.6676   -1.5044    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2387   -3.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5242   -2.7419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0494    3.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6676   -3.1544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1915    2.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4783    0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0954   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8107   -1.9141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6213   -1.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9073   -1.5051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3362   -1.5038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0481    1.7955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6663    2.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6663    3.0330    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
  4  7  1  6  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  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  8  1  0  0  0  0
 10 14  1  1  0  0  0
 15 14  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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  6  0  0  0
 22 21  1  1  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
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 27 28  1  1  0  0  0
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 29 30  1  0  0  0  0
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 32 31  1  1  0  0  0
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 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 16 38  1  6  0  0  0
 38 39  1  0  0  0  0
 23 40  1  6  0  0  0
 20 41  1  6  0  0  0
 12 42  1  1  0  0  0
 13 43  1  1  0  0  0
  6 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
  2 49  1  6  0  0  0
 34 50  1  6  0  0  0
 37 51  1  6  0  0  0
 33 52  1  6  0  0  0
 42 53  1  0  0  0  0
 44 54  1  1  0  0  0
  9 55  1  6  0  0  0
  1 56  1  1  0  0  0
 37 60  1  0  0  0  0
  4 62  1  1  0  0  0
 19 65  1  1  0  0  0
 56 58  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 60 61  2  0  0  0  0
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 62 64  1  0  0  0  0
 65 67  1  0  0  0  0
 66 67  2  0  0  0  0
 67 68  1  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  4  56  57  58  59
M  SBL   1  1  59
M  SMT   1 NHAc
M  SAP   1  1  56   1  1
M  SCL   1 CXN
M  SDS EXP  1   1
M  SAL   2  2  60  61
M  SBL   2  1  60
M  SMT   2 CHO
M  SAP   2  1  60  37  1
M  SCL   2 CXN
M  SDS EXP  1   2
M  SAL   3  3  62  63  64
M  SBL   3  1  61
M  SMT   3 CO2H
M  SAP   3  1  62   4  1
M  SCL   3 CXN
M  SDS EXP  1   3
M  SAL   4  4  65  66  67  68
M  SBL   4  1  62
M  SMT   4 NHAc
M  SAP   4  1  65  19  1
M  SCL   4 CXN
M  SDS EXP  1   4
M  END
Download

3D MOL for HMDB0006608 (LS tetrasaccharide d)

HMDB0006608
     RDKit          3D
LS tetrasaccharide d
130133  0  0  0  0  0  0  0  0999 V2000
   -4.9004    2.7945   -3.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9865    2.8455   -2.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8102    3.9378   -2.0566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3097    1.6992   -2.1979 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3960    1.7260   -1.0624 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7568    0.6563   -0.0955 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9937    0.8542    0.4342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8967   -0.1630    0.1309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2787   -0.9203    1.3908 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0957   -0.9605    2.1789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2974   -0.2333    2.2247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6721    0.7810    3.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6768    0.2193    3.9382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2897    0.3952    1.4800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3375   -0.1808    0.2010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5132    0.1523   -0.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2934   -0.9105   -0.7668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3632   -1.0889   -2.2834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8553   -0.0087   -2.9577 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1915   -2.3161   -2.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7228   -3.4142   -1.9034 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6704   -0.8299   -0.1849 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.3572    0.3312   -0.5853 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7758   -1.0094    1.2909 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1122   -2.1266    1.7791 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4490    0.1952    2.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8150    0.1110    3.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1296    0.3932   -0.5223 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.8327    0.5826    0.9557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5829    0.1903    0.4437 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3284    0.0957    1.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3919    1.3820    2.1893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0461    1.2307   -0.4961 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2061    0.8800   -0.9261 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2203    1.7842   -0.6997 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7297    2.1608   -1.9626 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    3.1968   -1.8548 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3275    3.4428   -3.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4474    3.7943   -4.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7433    2.8558   -0.8630 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9415    3.3313   -1.3509 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7135    1.3704   -0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7156    0.9590    0.1856 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4254   -0.1749   -0.1161 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0246   -0.2735   -1.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9018    0.6460   -2.2673 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7625   -1.3883   -1.8352 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4529   -1.3621    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1220   -2.6598    0.2812 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2672   -3.4446    1.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4779   -2.6930    0.8562 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2385   -3.6925    0.1017 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5987   -3.8485    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2124   -4.9888   -0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4785   -3.1419    0.5798 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1525   -1.3734    0.9442 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8414   -1.2834    2.3251 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9073   -1.1211    3.3561 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9021   -0.2684    2.4049 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5334   -0.4958    3.6719 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4950    1.1633    2.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9077    1.6498    1.2889 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3897   -0.2860    0.8654 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3358    1.1189    0.0496 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3364    1.5553    1.3508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9970    1.4777   -1.6603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6270    2.6868   -2.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5530    2.0651   -4.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9543    2.5666   -3.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9570    3.7984   -4.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4823    0.7898   -2.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3938    2.7479   -0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7737   -0.3123   -0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4640   -0.9338   -0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5288   -1.9614    1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9431   -1.8669    2.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8073   -0.9886    2.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2690    1.6477    2.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4387    1.2175    3.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3082    0.8466    4.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1836   -1.2764    0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7885   -1.8376   -0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3429   -1.3221   -2.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4007   -0.2820   -3.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2767   -2.1519   -2.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9874   -2.5803   -3.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7427   -3.3496   -1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3108   -1.6779   -0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7003    1.0658   -0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8995   -1.1699    1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7090   -2.7011    2.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7771    1.1761    1.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1289    1.5092   -0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8497    0.5704   -2.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6177   -0.8229   -0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857   -0.5112    2.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032   -0.3440    1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4784    1.3454    3.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168    2.1970    0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9190    2.6949   -0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1869    4.1353   -1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0247    4.2875   -3.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620    2.5652   -3.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0121    2.9526   -4.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5826    3.4181    0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5711    3.6678   -0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5924    0.8366   -1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5290   -1.3087   -2.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8965   -1.1229    1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8150   -1.3868   -0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1138   -3.1743   -0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1225   -4.3338    0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4243   -3.1075    1.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6144   -4.3979   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9813   -4.5691   -1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5848   -5.7639   -0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4025   -5.4017   -1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9949   -1.3897    0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3098   -2.2857    2.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2987   -0.6083    4.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6993   -0.4522    1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4481   -0.8236    3.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8180    1.3501    3.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4320    1.7691    2.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5520    2.1055    0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1261    0.0344    0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7215    0.8214    1.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0033    0.6489   -2.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7400    3.3874   -1.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 17 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 15 28  1  0
 28 29  1  0
  6 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 38 41  1  0
 41 42  1  0
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 43 44  1  0
 45 44  1  6
 45 46  1  0
 46 47  2  0
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 49 50  1  0
 50 51  1  0
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 52 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  2  0
 52 57  1  0
 57 58  1  0
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 58 60  1  0
 60 61  1  0
 60 62  1  0
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 67  5  1  0
 28  8  1  0
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 64 45  1  0
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  1 70  1  0
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  4 72  1  0
  5 73  1  1
  6 74  1  6
  8 75  1  6
  9 76  1  6
 10 77  1  0
 11 78  1  1
 12 79  1  0
 12 80  1  0
 13 81  1  0
 15 82  1  1
 17 83  1  1
 18 84  1  6
 19 85  1  0
 20 86  1  0
 20 87  1  0
 21 88  1  0
 22 89  1  6
 23 90  1  0
 24 91  1  6
 25 92  1  0
 26 93  1  0
 28 94  1  6
 29 95  1  0
 31 96  1  6
 32 97  1  0
 32 98  1  0
 33 99  1  0
 34100  1  1
 36101  1  1
 38102  1  1
 39103  1  0
 39104  1  0
 40105  1  0
 41106  1  1
 42107  1  0
 43108  1  0
 48109  1  0
 49110  1  0
 49111  1  0
 50112  1  6
 51113  1  0
 52114  1  1
 53115  1  0
 55116  1  0
 55117  1  0
 55118  1  0
 57119  1  6
 58120  1  1
 59121  1  0
 60122  1  6
 61123  1  0
 62124  1  0
 62125  1  0
 63126  1  0
 65127  1  1
 66128  1  0
 67129  1  6
 68130  1  0
M  END
Download

3D SDF for HMDB0006608 (LS tetrasaccharide d)


  Mrv0541 06301311382D          

 68 71  0  0  0  0            999 V2000
   -5.0494    0.5580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0494   -0.2670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3350   -0.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6205   -0.2670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6205    0.5580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3350    0.9705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9060   -0.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1915   -0.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4771   -0.6795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7626   -0.2670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7626    0.5580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4771    0.9705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1915    0.5580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0481   -0.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6663   -0.2670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3808   -0.6794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0953   -0.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953    0.5580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3808    0.9705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6663    0.5580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8098    0.9706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5242    0.5581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5242   -0.2669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2387   -0.6794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9532   -0.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9532    0.5581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2387    0.9705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2387    1.7955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6676    0.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3821    0.5581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2387   -1.5044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9532   -1.9169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9532   -2.7419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6676   -1.5044    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2387   -3.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5242   -2.7419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3821   -1.9169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3808   -1.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6663   -1.9169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098   -0.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0481    0.9705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4771    1.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9060    0.9705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3350    1.7955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0494    2.2080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0494    3.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7639    1.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4784    2.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7639   -0.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6676   -0.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3821   -2.7419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6676   -3.1544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1915    2.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6205    2.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4771   -1.5045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7639    0.9705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4783   -0.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4783    0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1928    0.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8107   -1.9141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6213   -1.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9073   -1.5051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3362   -1.5038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    1.7955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0481    1.7955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6663    2.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6663    3.0330    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
  4  7  1  6  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  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  8  1  0  0  0  0
 10 14  1  1  0  0  0
 15 14  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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  6  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 27 28  1  1  0  0  0
 26 29  1  1  0  0  0
 29 30  1  0  0  0  0
 24 31  1  1  0  0  0
 32 31  1  1  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 16 38  1  6  0  0  0
 38 39  1  0  0  0  0
 23 40  1  6  0  0  0
 20 41  1  6  0  0  0
 12 42  1  1  0  0  0
 13 43  1  1  0  0  0
  6 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
  2 49  1  6  0  0  0
 34 50  1  6  0  0  0
 37 51  1  6  0  0  0
 33 52  1  6  0  0  0
 42 53  1  0  0  0  0
 44 54  1  1  0  0  0
  9 55  1  6  0  0  0
  1 56  1  1  0  0  0
 37 60  1  0  0  0  0
  4 62  1  1  0  0  0
 19 65  1  1  0  0  0
 56 58  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 60 61  2  0  0  0  0
 62 63  2  0  0  0  0
 62 64  1  0  0  0  0
 65 67  1  0  0  0  0
 66 67  2  0  0  0  0
 67 68  1  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  4  56  57  58  59
M  SBL   1  1  59
M  SMT   1 NHAc
M  SAP   1  1  56   1  1
M  SCL   1 CXN
M  SDS EXP  1   1
M  SAL   2  2  60  61
M  SBL   2  1  60
M  SMT   2 CHO
M  SAP   2  1  60  37  1
M  SCL   2 CXN
M  SDS EXP  1   2
M  SAL   3  3  62  63  64
M  SBL   3  1  61
M  SMT   3 CO2H
M  SAP   3  1  62   4  1
M  SCL   3 CXN
M  SDS EXP  1   3
M  SAL   4  4  65  66  67  68
M  SBL   4  1  62
M  SMT   4 NHAc
M  SAP   4  1  65  19  1
M  SCL   4 CXN
M  SDS EXP  1   4
M  END
> <DATABASE_ID>
HMDB0006608

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)C(O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[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]1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H62N2O29/c1-10(46)38-19-12(48)3-37(36(59)60,67-30(19)22(53)14(50)5-41)68-32-24(55)17(8-44)62-35(27(32)58)65-29-18(9-45)63-33(20(25(29)56)39-11(2)47)66-31-23(54)16(7-43)61-34(26(31)57)64-28(15(51)6-42)21(52)13(49)4-40/h4,12-35,41-45,48-58H,3,5-9H2,1-2H3,(H,38,46)(H,39,47)(H,59,60)/t12-,13-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-,24-,25+,26+,27+,28+,29+,30+,31-,32?,33-,34-,35-,37-/m0/s1

> <INCHI_KEY>
ILRKELAUAFUGGJ-XLXDPAEISA-N

> <FORMULA>
C37H62N2O29

> <MOLECULAR_WEIGHT>
998.8842

> <EXACT_MASS>
998.343824032

> <JCHEM_ACCEPTOR_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
94.63302726274458

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,5R,6R)-2-{[(2S,3R,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(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}-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-3.11

> <JCHEM_LOGP>
-11.571136640333332

> <ALOGPS_LOGS>
-1.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.42499548166663

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.837864781927656

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6887572997661087

> <JCHEM_POLAR_SURFACE_AREA>
510.09000000000003

> <JCHEM_REFRACTIVITY>
205.95810000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.42e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R,6R)-2-{[(2S,3R,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(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}-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0006608 (LS tetrasaccharide d)

HMDB0006608
     RDKit          3D
LS tetrasaccharide d
130133  0  0  0  0  0  0  0  0999 V2000
   -4.9004    2.7945   -3.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9865    2.8455   -2.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8102    3.9378   -2.0566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3097    1.6992   -2.1979 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3960    1.7260   -1.0624 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7568    0.6563   -0.0955 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9937    0.8542    0.4342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8967   -0.1630    0.1309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2787   -0.9203    1.3908 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0957   -0.9605    2.1789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2974   -0.2333    2.2247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6721    0.7810    3.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6768    0.2193    3.9382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2897    0.3952    1.4800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3375   -0.1808    0.2010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5132    0.1523   -0.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2934   -0.9105   -0.7668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3632   -1.0889   -2.2834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8553   -0.0087   -2.9577 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1915   -2.3161   -2.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7228   -3.4142   -1.9034 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6704   -0.8299   -0.1849 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.3572    0.3312   -0.5853 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7758   -1.0094    1.2909 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1122   -2.1266    1.7791 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4490    0.1952    2.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8150    0.1110    3.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1296    0.3932   -0.5223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1629    0.0094   -1.8581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327    0.5826    0.9557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5829    0.1903    0.4437 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3284    0.0957    1.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3919    1.3820    2.1893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0461    1.2307   -0.4961 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2061    0.8800   -0.9261 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2203    1.7842   -0.6997 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7297    2.1608   -1.9626 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    3.1968   -1.8548 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3275    3.4428   -3.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4474    3.7943   -4.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7433    2.8558   -0.8630 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9415    3.3313   -1.3509 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7135    1.3704   -0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7156    0.9590    0.1856 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4254   -0.1749   -0.1161 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0246   -0.2735   -1.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9018    0.6460   -2.2673 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7625   -1.3883   -1.8352 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4529   -1.3621    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1220   -2.6598    0.2812 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2672   -3.4446    1.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4779   -2.6930    0.8562 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2385   -3.6925    0.1017 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5987   -3.8485    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2124   -4.9888   -0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4785   -3.1419    0.5798 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1525   -1.3734    0.9442 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8414   -1.2834    2.3251 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9073   -1.1211    3.3561 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9021   -0.2684    2.4049 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5334   -0.4958    3.6719 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4950    1.1633    2.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9077    1.6498    1.2889 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3897   -0.2860    0.8654 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3358    1.1189    0.0496 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3364    1.5553    1.3508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9970    1.4777   -1.6603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6270    2.6868   -2.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5530    2.0651   -4.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9543    2.5666   -3.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9570    3.7984   -4.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4823    0.7898   -2.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3938    2.7479   -0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7737   -0.3123   -0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4640   -0.9338   -0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5288   -1.9614    1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9431   -1.8669    2.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8073   -0.9886    2.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2690    1.6477    2.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4387    1.2175    3.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3082    0.8466    4.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1836   -1.2764    0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7885   -1.8376   -0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3429   -1.3221   -2.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4007   -0.2820   -3.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2767   -2.1519   -2.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9874   -2.5803   -3.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7427   -3.3496   -1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3108   -1.6779   -0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7003    1.0658   -0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8995   -1.1699    1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7090   -2.7011    2.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7771    1.1761    1.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1289    1.5092   -0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8497    0.5704   -2.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6177   -0.8229   -0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857   -0.5112    2.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032   -0.3440    1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4784    1.3454    3.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168    2.1970    0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9190    2.6949   -0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1869    4.1353   -1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0247    4.2875   -3.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620    2.5652   -3.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0121    2.9526   -4.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5826    3.4181    0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5711    3.6678   -0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5924    0.8366   -1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5290   -1.3087   -2.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8965   -1.1229    1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8150   -1.3868   -0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1138   -3.1743   -0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1225   -4.3338    0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4243   -3.1075    1.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6144   -4.3979   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9813   -4.5691   -1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5848   -5.7639   -0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4025   -5.4017   -1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9949   -1.3897    0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3098   -2.2857    2.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2987   -0.6083    4.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6993   -0.4522    1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4481   -0.8236    3.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8180    1.3501    3.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4320    1.7691    2.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5520    2.1055    0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1261    0.0344    0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7215    0.8214    1.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0033    0.6489   -2.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7400    3.3874   -1.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
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 14 15  1  0
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 24 26  1  0
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 15 28  1  0
 28 29  1  0
  6 30  1  0
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 34 35  1  0
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 36 37  1  0
 37 38  1  0
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 45 44  1  6
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 49 50  1  0
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  1 69  1  0
  1 70  1  0
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  8 75  1  6
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 63126  1  0
 65127  1  1
 66128  1  0
 67129  1  6
 68130  1  0
M  END
Download

PDB for HMDB0006608 (LS tetrasaccharide d)

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  C   UNK     0      -9.426   1.042   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.426  -0.498   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.092  -1.268   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.758  -0.498   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.758   1.042   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -8.092   1.812   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.425  -1.268   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.091  -0.498   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.757  -1.268   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.424  -0.498   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.424   1.042   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.757   1.812   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.091   1.042   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.090  -1.268   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.244  -0.498   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.577  -1.268   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.911  -0.498   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.911   1.042   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.577   1.812   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.244   1.042   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.245   1.812   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.579   1.042   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.579  -0.498   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.912  -1.268   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.246  -0.498   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.246   1.042   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.912   1.812   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.912   3.352   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.580   1.812   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      11.913   1.042   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       7.912  -2.808   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.246  -3.578   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.246  -5.118   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.580  -2.808   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.912  -5.888   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.579  -5.118   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      11.913  -3.578   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.577  -2.808   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.244  -3.578   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.245  -1.268   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -0.090   1.812   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.757   3.352   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -5.425   1.812   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -8.092   3.352   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -9.426   4.122   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -9.426   5.662   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -10.759   3.352   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -12.093   4.122   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -10.759  -1.268   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      10.580  -1.268   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      11.913  -5.118   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      10.580  -5.888   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -4.091   4.122   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -6.758   4.122   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -2.757  -2.808   0.000  0.00  0.00           O+0
HETATM   56  N   NHAc     1     -10.759   1.812   0.000  0.00  0.00           N+0
HETATM   57  O   NHAc     1     -12.093  -0.498   0.000  0.00  0.00           O+0
HETATM   58  C   NHAc     1     -12.093   1.042   0.000  0.00  0.00           C+0
HETATM   59  C   NHAc     1     -13.427   1.812   0.000  0.00  0.00           C+0
HETATM   60  C   CHO     2      13.245  -2.806   0.000  0.00  0.00           C+0
HETATM   61  O   CHO     2      14.580  -3.573   0.000  0.00  0.00           O+0
HETATM   62  C   CO2H     3      -6.760  -2.038   0.000  0.00  0.00           C+0
HETATM   63  O   CO2H     3      -5.427  -2.810   0.000  0.00  0.00           O+0
HETATM   64  O   CO2H     3      -8.094  -2.807   0.000  0.00  0.00           O+0
HETATM   65  N   NHAc     4       2.577   3.352   0.000  0.00  0.00           N+0
HETATM   66  O   NHAc     4      -0.090   3.352   0.000  0.00  0.00           O+0
HETATM   67  C   NHAc     4       1.244   4.122   0.000  0.00  0.00           C+0
HETATM   68  C   NHAc     4       1.244   5.662   0.000  0.00  0.00           C+0
CONECT    1    2    6   56                                                  
CONECT    2    1    3   49                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7   62                                             
CONECT    5    4    6                                                       
CONECT    6    5    1   44                                                  
CONECT    7    4    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   55                                                  
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   42                                                  
CONECT   13   12    8   43                                                  
CONECT   14   10   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   38                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20   65                                                  
CONECT   20   19   15   41                                                  
CONECT   21   18   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24   40                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   22   28                                                  
CONECT   28   27                                                            
CONECT   29   26   30                                                       
CONECT   30   29                                                            
CONECT   31   24   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32   35   52                                                  
CONECT   34   32   37   50                                                  
CONECT   35   33   36                                                       
CONECT   36   35                                                            
CONECT   37   34   51   60                                                  
CONECT   38   16   39                                                       
CONECT   39   38                                                            
CONECT   40   23                                                            
CONECT   41   20                                                            
CONECT   42   12   53                                                       
CONECT   43   13                                                            
CONECT   44    6   45   54                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47                                                            
CONECT   49    2                                                            
CONECT   50   34                                                            
CONECT   51   37                                                            
CONECT   52   33                                                            
CONECT   53   42                                                            
CONECT   54   44                                                            
CONECT   55    9                                                            
CONECT   56    1   58                                                       
CONECT   57   58                                                            
CONECT   58   56   57   59                                                  
CONECT   59   58                                                            
CONECT   60   37   61                                                       
CONECT   61   60                                                            
CONECT   62    4   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62                                                            
CONECT   65   19   67                                                       
CONECT   66   67                                                            
CONECT   67   65   66   68                                                  
CONECT   68   67                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  142    0
END
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3D PDB for HMDB0006608 (LS tetrasaccharide d)

COMPND    HMDB0006608
HETATM    1  C1  UNL     1      -4.900   2.794  -3.799  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.987   2.845  -2.646  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.810   3.938  -2.057  1.00  0.00           O  
HETATM    4  N1  UNL     1      -3.310   1.699  -2.198  1.00  0.00           N  
HETATM    5  C3  UNL     1      -2.396   1.726  -1.062  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.757   0.656  -0.096  1.00  0.00           C  
HETATM    7  O2  UNL     1      -3.994   0.854   0.434  1.00  0.00           O  
HETATM    8  C5  UNL     1      -4.897  -0.163   0.131  1.00  0.00           C  
HETATM    9  C6  UNL     1      -5.279  -0.920   1.391  1.00  0.00           C  
HETATM   10  O3  UNL     1      -4.096  -0.960   2.179  1.00  0.00           O  
HETATM   11  C7  UNL     1      -6.297  -0.233   2.225  1.00  0.00           C  
HETATM   12  C8  UNL     1      -5.672   0.781   3.172  1.00  0.00           C  
HETATM   13  O4  UNL     1      -4.677   0.219   3.938  1.00  0.00           O  
HETATM   14  O5  UNL     1      -7.290   0.395   1.480  1.00  0.00           O  
HETATM   15  C9  UNL     1      -7.337  -0.181   0.201  1.00  0.00           C  
HETATM   16  O6  UNL     1      -8.513   0.152  -0.414  1.00  0.00           O  
HETATM   17  C10 UNL     1      -9.293  -0.911  -0.767  1.00  0.00           C  
HETATM   18  C11 UNL     1      -9.363  -1.089  -2.283  1.00  0.00           C  
HETATM   19  O7  UNL     1      -9.855  -0.009  -2.958  1.00  0.00           O  
HETATM   20  C12 UNL     1     -10.192  -2.316  -2.617  1.00  0.00           C  
HETATM   21  O8  UNL     1      -9.723  -3.414  -1.903  1.00  0.00           O  
HETATM   22  C13 UNL     1     -10.670  -0.830  -0.185  1.00  0.00           C  
HETATM   23  O9  UNL     1     -11.357   0.331  -0.585  1.00  0.00           O  
HETATM   24  C14 UNL     1     -10.776  -1.009   1.291  1.00  0.00           C  
HETATM   25  O10 UNL     1     -10.112  -2.127   1.779  1.00  0.00           O  
HETATM   26  C15 UNL     1     -10.449   0.195   2.071  1.00  0.00           C  
HETATM   27  O11 UNL     1      -9.815   0.111   3.086  1.00  0.00           O  
HETATM   28  C16 UNL     1      -6.130   0.393  -0.522  1.00  0.00           C  
HETATM   29  O12 UNL     1      -6.163   0.009  -1.858  1.00  0.00           O  
HETATM   30  O13 UNL     1      -1.833   0.583   0.956  1.00  0.00           O  
HETATM   31  C17 UNL     1      -0.583   0.190   0.444  1.00  0.00           C  
HETATM   32  C18 UNL     1       0.328   0.096   1.647  1.00  0.00           C  
HETATM   33  O14 UNL     1       0.392   1.382   2.189  1.00  0.00           O  
HETATM   34  C19 UNL     1      -0.046   1.231  -0.496  1.00  0.00           C  
HETATM   35  O15 UNL     1       1.206   0.880  -0.926  1.00  0.00           O  
HETATM   36  C20 UNL     1       2.220   1.784  -0.700  1.00  0.00           C  
HETATM   37  O16 UNL     1       2.730   2.161  -1.963  1.00  0.00           O  
HETATM   38  C21 UNL     1       3.650   3.197  -1.855  1.00  0.00           C  
HETATM   39  C22 UNL     1       4.328   3.443  -3.186  1.00  0.00           C  
HETATM   40  O17 UNL     1       3.447   3.794  -4.182  1.00  0.00           O  
HETATM   41  C23 UNL     1       4.743   2.856  -0.863  1.00  0.00           C  
HETATM   42  O18 UNL     1       5.942   3.331  -1.351  1.00  0.00           O  
HETATM   43  C24 UNL     1       4.714   1.370  -0.627  1.00  0.00           C  
HETATM   44  O19 UNL     1       5.716   0.959   0.186  1.00  0.00           O  
HETATM   45  C25 UNL     1       6.425  -0.175  -0.116  1.00  0.00           C  
HETATM   46  C26 UNL     1       7.025  -0.273  -1.430  1.00  0.00           C  
HETATM   47  O20 UNL     1       6.902   0.646  -2.267  1.00  0.00           O  
HETATM   48  O21 UNL     1       7.762  -1.388  -1.835  1.00  0.00           O  
HETATM   49  C27 UNL     1       5.453  -1.362   0.072  1.00  0.00           C  
HETATM   50  C28 UNL     1       6.122  -2.660   0.281  1.00  0.00           C  
HETATM   51  O22 UNL     1       5.267  -3.445   1.110  1.00  0.00           O  
HETATM   52  C29 UNL     1       7.478  -2.693   0.856  1.00  0.00           C  
HETATM   53  N2  UNL     1       8.238  -3.692   0.102  1.00  0.00           N  
HETATM   54  C30 UNL     1       9.599  -3.848   0.029  1.00  0.00           C  
HETATM   55  C31 UNL     1      10.212  -4.989  -0.797  1.00  0.00           C  
HETATM   56  O23 UNL     1      10.479  -3.142   0.580  1.00  0.00           O  
HETATM   57  C32 UNL     1       8.153  -1.373   0.944  1.00  0.00           C  
HETATM   58  C33 UNL     1       8.841  -1.283   2.325  1.00  0.00           C  
HETATM   59  O24 UNL     1       7.907  -1.121   3.356  1.00  0.00           O  
HETATM   60  C34 UNL     1       9.902  -0.268   2.405  1.00  0.00           C  
HETATM   61  O25 UNL     1      10.533  -0.496   3.672  1.00  0.00           O  
HETATM   62  C35 UNL     1       9.495   1.163   2.420  1.00  0.00           C  
HETATM   63  O26 UNL     1       8.908   1.650   1.289  1.00  0.00           O  
HETATM   64  O27 UNL     1       7.390  -0.286   0.865  1.00  0.00           O  
HETATM   65  C36 UNL     1       3.336   1.119   0.050  1.00  0.00           C  
HETATM   66  O28 UNL     1       3.336   1.555   1.351  1.00  0.00           O  
HETATM   67  C37 UNL     1      -0.997   1.478  -1.660  1.00  0.00           C  
HETATM   68  O29 UNL     1      -0.627   2.687  -2.244  1.00  0.00           O  
HETATM   69  H1  UNL     1      -4.553   2.065  -4.565  1.00  0.00           H  
HETATM   70  H2  UNL     1      -5.954   2.567  -3.479  1.00  0.00           H  
HETATM   71  H3  UNL     1      -4.957   3.798  -4.295  1.00  0.00           H  
HETATM   72  H4  UNL     1      -3.482   0.790  -2.716  1.00  0.00           H  
HETATM   73  H5  UNL     1      -2.394   2.748  -0.655  1.00  0.00           H  
HETATM   74  H6  UNL     1      -2.774  -0.312  -0.667  1.00  0.00           H  
HETATM   75  H7  UNL     1      -4.464  -0.934  -0.540  1.00  0.00           H  
HETATM   76  H8  UNL     1      -5.529  -1.961   1.192  1.00  0.00           H  
HETATM   77  H9  UNL     1      -3.943  -1.867   2.551  1.00  0.00           H  
HETATM   78  H10 UNL     1      -6.807  -0.989   2.867  1.00  0.00           H  
HETATM   79  H11 UNL     1      -5.269   1.648   2.579  1.00  0.00           H  
HETATM   80  H12 UNL     1      -6.439   1.218   3.849  1.00  0.00           H  
HETATM   81  H13 UNL     1      -4.308   0.847   4.608  1.00  0.00           H  
HETATM   82  H14 UNL     1      -7.184  -1.276   0.275  1.00  0.00           H  
HETATM   83  H15 UNL     1      -8.789  -1.838  -0.405  1.00  0.00           H  
HETATM   84  H16 UNL     1      -8.343  -1.322  -2.626  1.00  0.00           H  
HETATM   85  H17 UNL     1     -10.401  -0.282  -3.743  1.00  0.00           H  
HETATM   86  H18 UNL     1     -11.277  -2.152  -2.575  1.00  0.00           H  
HETATM   87  H19 UNL     1      -9.987  -2.580  -3.704  1.00  0.00           H  
HETATM   88  H20 UNL     1      -8.743  -3.350  -1.923  1.00  0.00           H  
HETATM   89  H21 UNL     1     -11.311  -1.678  -0.621  1.00  0.00           H  
HETATM   90  H22 UNL     1     -10.700   1.066  -0.621  1.00  0.00           H  
HETATM   91  H23 UNL     1     -11.900  -1.170   1.476  1.00  0.00           H  
HETATM   92  H24 UNL     1     -10.709  -2.701   2.339  1.00  0.00           H  
HETATM   93  H25 UNL     1     -10.777   1.176   1.738  1.00  0.00           H  
HETATM   94  H26 UNL     1      -6.129   1.509  -0.462  1.00  0.00           H  
HETATM   95  H27 UNL     1      -6.850   0.570  -2.334  1.00  0.00           H  
HETATM   96  H28 UNL     1      -0.618  -0.823  -0.025  1.00  0.00           H  
HETATM   97  H29 UNL     1      -0.186  -0.511   2.465  1.00  0.00           H  
HETATM   98  H30 UNL     1       1.303  -0.344   1.455  1.00  0.00           H  
HETATM   99  H31 UNL     1       0.478   1.345   3.167  1.00  0.00           H  
HETATM  100  H32 UNL     1       0.017   2.197   0.032  1.00  0.00           H  
HETATM  101  H33 UNL     1       1.919   2.695  -0.145  1.00  0.00           H  
HETATM  102  H34 UNL     1       3.187   4.135  -1.515  1.00  0.00           H  
HETATM  103  H35 UNL     1       5.025   4.288  -3.031  1.00  0.00           H  
HETATM  104  H36 UNL     1       4.962   2.565  -3.470  1.00  0.00           H  
HETATM  105  H37 UNL     1       3.012   2.953  -4.486  1.00  0.00           H  
HETATM  106  H38 UNL     1       4.583   3.418   0.104  1.00  0.00           H  
HETATM  107  H39 UNL     1       6.571   3.668  -0.667  1.00  0.00           H  
HETATM  108  H40 UNL     1       4.592   0.837  -1.587  1.00  0.00           H  
HETATM  109  H41 UNL     1       8.529  -1.309  -2.461  1.00  0.00           H  
HETATM  110  H42 UNL     1       4.896  -1.123   1.019  1.00  0.00           H  
HETATM  111  H43 UNL     1       4.815  -1.387  -0.821  1.00  0.00           H  
HETATM  112  H44 UNL     1       6.114  -3.174  -0.748  1.00  0.00           H  
HETATM  113  H45 UNL     1       5.122  -4.334   0.676  1.00  0.00           H  
HETATM  114  H46 UNL     1       7.424  -3.108   1.936  1.00  0.00           H  
HETATM  115  H47 UNL     1       7.614  -4.398  -0.445  1.00  0.00           H  
HETATM  116  H48 UNL     1      10.981  -4.569  -1.473  1.00  0.00           H  
HETATM  117  H49 UNL     1      10.585  -5.764  -0.127  1.00  0.00           H  
HETATM  118  H50 UNL     1       9.403  -5.402  -1.442  1.00  0.00           H  
HETATM  119  H51 UNL     1       8.995  -1.390   0.178  1.00  0.00           H  
HETATM  120  H52 UNL     1       9.310  -2.286   2.589  1.00  0.00           H  
HETATM  121  H53 UNL     1       8.299  -0.608   4.091  1.00  0.00           H  
HETATM  122  H54 UNL     1      10.699  -0.452   1.650  1.00  0.00           H  
HETATM  123  H55 UNL     1      11.448  -0.824   3.538  1.00  0.00           H  
HETATM  124  H56 UNL     1       8.818   1.350   3.287  1.00  0.00           H  
HETATM  125  H57 UNL     1      10.432   1.769   2.605  1.00  0.00           H  
HETATM  126  H58 UNL     1       9.552   2.105   0.706  1.00  0.00           H  
HETATM  127  H59 UNL     1       3.126   0.034   0.032  1.00  0.00           H  
HETATM  128  H60 UNL     1       3.721   0.821   1.930  1.00  0.00           H  
HETATM  129  H61 UNL     1      -1.003   0.649  -2.372  1.00  0.00           H  
HETATM  130  H62 UNL     1      -0.740   3.387  -1.548  1.00  0.00           H  
CONECT    1    2   69   70   71
CONECT    2    3    3    4
CONECT    4    5   72
CONECT    5    6   67   73
CONECT    6    7   30   74
CONECT    7    8
CONECT    8    9   28   75
CONECT    9   10   11   76
CONECT   10   77
CONECT   11   12   14   78
CONECT   12   13   79   80
CONECT   13   81
CONECT   14   15
CONECT   15   16   28   82
CONECT   16   17
CONECT   17   18   22   83
CONECT   18   19   20   84
CONECT   19   85
CONECT   20   21   86   87
CONECT   21   88
CONECT   22   23   24   89
CONECT   23   90
CONECT   24   25   26   91
CONECT   25   92
CONECT   26   27   27   93
CONECT   28   29   94
CONECT   29   95
CONECT   30   31
CONECT   31   32   34   96
CONECT   32   33   97   98
CONECT   33   99
CONECT   34   35   67  100
CONECT   35   36
CONECT   36   37   65  101
CONECT   37   38
CONECT   38   39   41  102
CONECT   39   40  103  104
CONECT   40  105
CONECT   41   42   43  106
CONECT   42  107
CONECT   43   44   65  108
CONECT   44   45
CONECT   45   46   49   64
CONECT   46   47   47   48
CONECT   48  109
CONECT   49   50  110  111
CONECT   50   51   52  112
CONECT   51  113
CONECT   52   53   57  114
CONECT   53   54  115
CONECT   54   55   56   56
CONECT   55  116  117  118
CONECT   57   58   64  119
CONECT   58   59   60  120
CONECT   59  121
CONECT   60   61   62  122
CONECT   61  123
CONECT   62   63  124  125
CONECT   63  126
CONECT   65   66  127
CONECT   66  128
CONECT   67   68  129
CONECT   68  130
END
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SMILES for HMDB0006608 (LS tetrasaccharide d)

CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)C(O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[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]1O
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INCHI for HMDB0006608 (LS tetrasaccharide d)

InChI=1S/C37H62N2O29/c1-10(46)38-19-12(48)3-37(36(59)60,67-30(19)22(53)14(50)5-41)68-32-24(55)17(8-44)62-35(27(32)58)65-29-18(9-45)63-33(20(25(29)56)39-11(2)47)66-31-23(54)16(7-43)61-34(26(31)57)64-28(15(51)6-42)21(52)13(49)4-40/h4,12-35,41-45,48-58H,3,5-9H2,1-2H3,(H,38,46)(H,39,47)(H,59,60)/t12-,13-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-,24-,25+,26+,27+,28+,29+,30+,31-,32?,33-,34-,35-,37-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3'-sialyllacto-N-NeotetraoseHMDB
Neu5acalpha3galbeta4glcnacbeta3galbeta4GLCHMDB
O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)- D-glucoseHMDB
O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-delta-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)-O-beta-delta-galactopyranosyl-(1->4)-D-glucoseHMDB
SLNNTHMDB
Sialyl lacto-N-tetraoseMeSH, HMDB
(2S,4S,5R,6R)-2-{[(2S,3R,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(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-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylateGenerator, HMDB
Chemical FormulaC37H62N2O29
Average Molecular Weight998.8842
Monoisotopic Molecular Weight998.343824032
IUPAC Name(2S,4S,5R,6R)-2-{[(2S,3R,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(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}-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Traditional Name(2S,4S,5R,6R)-2-{[(2S,3R,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(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}-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CAS Registry Number100789-83-1
SMILES
CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)C(O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[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]1O
InChI Identifier
InChI=1S/C37H62N2O29/c1-10(46)38-19-12(48)3-37(36(59)60,67-30(19)22(53)14(50)5-41)68-32-24(55)17(8-44)62-35(27(32)58)65-29-18(9-45)63-33(20(25(29)56)39-11(2)47)66-31-23(54)16(7-43)61-34(26(31)57)64-28(15(51)6-42)21(52)13(49)4-40/h4,12-35,41-45,48-58H,3,5-9H2,1-2H3,(H,38,46)(H,39,47)(H,59,60)/t12-,13-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-,24-,25+,26+,27+,28+,29+,30+,31-,32?,33-,34-,35-,37-/m0/s1
InChI KeyILRKELAUAFUGGJ-XLXDPAEISA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acylneuraminic acids. These are neuraminic acids carrying an N-acyl substituent.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentN-acylneuraminic acids
Alternative Parents
Substituents
  • Oligosaccharide
  • N-acylneuraminic acid
  • Neuraminic acid
  • Fatty acyl glycoside
  • N-acyl-alpha-hexosamine
  • C-glucuronide
  • Alkyl glycoside
  • C-glycosyl compound
  • Glycosyl compound
  • O-glycosyl compound
  • Ketal
  • Beta-hydroxy aldehyde
  • Fatty acyl
  • Pyran
  • Oxane
  • Acetamide
  • Alpha-hydroxyaldehyde
  • Carboxamide group
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Polyol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Oxacycle
  • Acetal
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Organonitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Primary alcohol
  • Aldehyde
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Alcohol
  • 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 Solubility74.2 g/LALOGPS
logP-3.1ALOGPS
logP-12ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)2.84ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count29ChemAxon
Hydrogen Donor Count19ChemAxon
Polar Surface Area510.09 ŲChemAxon
Rotatable Bond Count22ChemAxon
Refractivity205.96 m³·mol⁻¹ChemAxon
Polarizability94.63 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+282.94230932474
DeepCCS[M-H]-281.21830932474
DeepCCS[M-2H]-315.45230932474
DeepCCS[M+Na]+289.12630932474
AllCCS[M+H]+279.932859911
AllCCS[M+H-H2O]+280.632859911
AllCCS[M+NH4]+279.332859911
AllCCS[M+Na]+279.132859911
AllCCS[M-H]-313.732859911
AllCCS[M+Na-2H]-318.632859911
AllCCS[M+HCOO]-324.032859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LS tetrasaccharide d 10V, Positive-QTOFsplash10-01q9-0401041109-e77356c97f84548b010c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LS tetrasaccharide d 20V, Positive-QTOFsplash10-0006-3402059200-1c69a87cb027a054283f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LS tetrasaccharide d 40V, Positive-QTOFsplash10-08gi-7911243101-2a0923c631cdaedf28282017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LS tetrasaccharide d 10V, Negative-QTOFsplash10-0200-3708240009-3d50b7b9a14b872f28492017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LS tetrasaccharide d 20V, Negative-QTOFsplash10-0570-9525110306-67761fc2b37965a7a48e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LS tetrasaccharide d 40V, Negative-QTOFsplash10-0a6r-8935210000-31aa2fc893108a2aae0f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LS tetrasaccharide d 10V, Negative-QTOFsplash10-0072-9030000027-39b5fecf6b06b021044a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LS tetrasaccharide d 20V, Negative-QTOFsplash10-0ar1-4251100079-4ab518897c9e1f90d1d62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LS tetrasaccharide d 40V, Negative-QTOFsplash10-0a4i-9100000000-5b3c1cc18b8a0716b0592021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LS tetrasaccharide d 10V, Positive-QTOFsplash10-0j59-0200011069-816d2250ab310ce02b4a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LS tetrasaccharide d 20V, Positive-QTOFsplash10-03dj-6502000039-6d37f11f147da3ee11b32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LS tetrasaccharide d 40V, Positive-QTOFsplash10-006t-8904121024-85a6fa00ee7ef382e2a12021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H 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 IDFDB024001
KNApSAcK IDNot Available
Chemspider ID59651614
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53477871
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceChen, Xi; Kowal, Przemyslaw; Wang, Peng George. Large-scale enzymatic synthesis of oligosaccharides. Current Opinion in Drug Discovery & Development (2000), 3(6), 756-763.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Seymour JL, Costello CE, Zaia J: The influence of sialylation on glycan negative ion dissociation and energetics. J Am Soc Mass Spectrom. 2006 Jun;17(6):844-54. Epub 2006 Apr 17. [PubMed:16603372 ]