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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2007-05-30 13:11:54 UTC

Update Date

2021-09-14 15:46:12 UTC

HMDB ID

HMDB0006699

Secondary Accession Numbers

HMDB06699

Metabolite Identification

Common Name

Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp

Description

Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp is a pentasaccharide found in the urine of patients with mannosidosis (PMID: 953057 ). It is a glycan structure of human milk glycoprotein glycopeptides (PMID: 6698017 ). This oligosaccharide is derived from high-mannose and different complex and hybrid asparagine-linked glycans and from the storage products in alpha-mannosidosis. The human liver lysosomal alpha-mannosidase (EC 3.2.1.24) enzyme that specifically hydrolyzes all alpha(1-2)-, alpha(1-3)- and alpha(1-6)-mannosidic linkages in these glycans. (PMID: 1872811 ).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02231220482D          

 48 50  0  0  1  0            999 V2000
   15.0449  -11.0180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0449  -11.8430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7585  -12.2555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4708  -11.8430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4708  -11.0180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7585  -10.6069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1857  -10.6055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9007  -11.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7585   -9.7819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3313  -10.6055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3300  -12.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7585  -13.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0436  -13.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9007  -11.8430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6144  -12.2555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3266  -11.8430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3266  -11.0180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6144  -10.6069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1857  -12.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6144  -13.0804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0415  -12.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7565  -11.8430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6144   -9.1219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8993   -8.7095    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8993   -7.8845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1844   -7.4720    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4694   -7.8845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4694   -8.7095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1844   -9.1219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1844   -9.9469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7544   -9.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0394   -8.7095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1844   -6.6470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6144   -7.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4694   -6.2345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4694   -5.4095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7544   -6.6470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0394   -6.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7544   -7.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3245   -6.6470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7544   -4.9970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1844   -4.9970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0394   -5.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7544   -4.1720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3245   -4.9970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3258   -4.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0394   -3.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0394   -2.9346    0.0000 O   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
  1  6  1  0  0  0  0
  5  7  1  1  0  0  0
  7  8  1  6  0  0  0
  6  9  1  6  0  0  0
  1 10  1  6  0  0  0
  2 11  1  1  0  0  0
  3 12  1  6  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 18  1  0  0  0  0
 14 19  1  6  0  0  0
 15 20  1  1  0  0  0
 16 21  1  6  0  0  0
 21 22  1  0  0  0  0
 18 23  1  1  0  0  0
 24 23  1  1  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 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  6  0  0  0
 28 31  1  1  0  0  0
 31 32  1  0  0  0  0
 26 33  1  1  0  0  0
 25 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  6  0  0  0
 38 40  1  0  0  0  0
 36 41  1  0  0  0  0
 36 42  1  1  0  0  0
 41 43  1  0  0  0  0
 41 44  1  6  0  0  0
 43 45  2  0  0  0  0
 44 47  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
M  END

HMDB0006699
     RDKit          3D
Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D...
 93 95  0  0  0  0  0  0  0  0999 V2000
    6.0528   -6.2407   -0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8216   -4.9275   -0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0397   -4.9836   -0.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1330   -3.7856   -1.2155 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4630   -2.6581   -1.5935 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1811   -2.8998   -2.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9776   -3.8628   -2.9607 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3368   -1.6370   -0.4144 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7262   -1.3798   -0.1848 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5802   -0.4333   -0.6754 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2183   -0.6687   -0.6784 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    0.0176    0.2169 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8909   -0.6534    1.2792 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8361    0.3424    2.2835 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5828   -0.1556    3.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5802    0.9838    4.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9597    1.5111    1.8720 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6198    2.7502    1.9964 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4190    1.4290    0.4970 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8514    0.8426    0.4041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483    1.6688   -0.1872 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1551    1.1300   -1.4542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4464    2.2228   -2.2766 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2737    2.4421   -3.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4560    3.5114   -4.0911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9077    3.4432   -1.5798 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7249    4.1850   -2.4728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5850    3.2316   -0.2816 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3272    4.3315    0.5314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0185    2.0010    0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8936    0.9312    0.3209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6449    0.5637    1.3822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9934    0.5338    0.9443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2964   -0.7334    0.4451 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5234   -0.6314   -0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8748   -1.8896   -0.9046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6114   -1.6637    1.6129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4591   -2.9801    1.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5739   -1.3107    2.6682 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0695   -0.2969    3.4905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2976   -0.8028    1.9827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3545   -0.6341    2.9943 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3995    0.7811   -0.4663 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6392   -0.1069   -1.2705 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.5003   -1.7236 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5131    1.8283   -1.4099 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5254    0.2217   -3.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9330    1.3300   -3.9451 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9785   -6.5931    0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324   -6.0467   -1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5865   -6.8883   -1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2833   -3.0633   -0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1150   -2.0814   -2.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3831   -2.1948   -2.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0090   -2.2591    0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1254   -0.9248   -0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6997    0.2316    0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976    0.7774    0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8819    0.7801    2.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6169   -0.6795    3.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374   -0.7873    3.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072    0.7232    5.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1520    1.5327    2.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287    3.4598    2.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3076    2.4799    0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2199    2.6363   -0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2833    1.8748   -2.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2949    2.4740   -2.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2681    1.5247   -3.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6328    4.0612   -4.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0220    4.1289   -1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6585    3.7460   -3.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6815    3.1124   -0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6916    4.9512    0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9032    2.3231    1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5957    1.2472    2.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4978   -1.1632   -0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3307   -0.1605    0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3421    0.0038   -1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1344   -1.8256   -1.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6390   -1.4360    2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3285   -3.5643    2.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2786   -2.1674    3.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3153    0.2431    3.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0105   -1.4606    1.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5226   -1.3290    3.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8237    1.5114   -1.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0341   -0.1395   -2.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0965    0.6405   -1.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8010    2.1055   -0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207    0.2340   -3.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0252   -0.6104   -3.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6303    1.1735   -4.8731 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  2  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 19 43  1  0
 43 44  1  0
 10 45  1  0
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 47 48  1  0
 43 12  1  0
 30 21  1  0
 41 32  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  4 52  1  0
  5 53  1  6
  6 54  1  0
  8 55  1  1
  9 56  1  0
 10 57  1  1
 12 58  1  1
 14 59  1  1
 15 60  1  0
 15 61  1  0
 16 62  1  0
 17 63  1  1
 18 64  1  0
 19 65  1  6
 21 66  1  6
 23 67  1  6
 24 68  1  0
 24 69  1  0
 25 70  1  0
 26 71  1  1
 27 72  1  0
 28 73  1  6
 29 74  1  0
 30 75  1  0
 32 76  1  1
 34 77  1  6
 35 78  1  0
 35 79  1  0
 36 80  1  0
 37 81  1  1
 38 82  1  0
 39 83  1  1
 40 84  1  0
 41 85  1  6
 42 86  1  0
 43 87  1  6
 44 88  1  0
 45 89  1  6
 46 90  1  0
 47 91  1  0
 47 92  1  0
 48 93  1  0
M  END


  Mrv0541 02231220482D          

 48 50  0  0  1  0            999 V2000
   15.0449  -11.0180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0449  -11.8430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7585  -12.2555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4708  -11.8430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4708  -11.0180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7585  -10.6069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1857  -10.6055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9007  -11.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7585   -9.7819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3313  -10.6055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3300  -12.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7585  -13.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0436  -13.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9007  -11.8430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6144  -12.2555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3266  -11.8430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3266  -11.0180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6144  -10.6069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1857  -12.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6144  -13.0804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0415  -12.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7565  -11.8430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6144   -9.1219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8993   -8.7095    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8993   -7.8845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1844   -7.4720    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4694   -7.8845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4694   -8.7095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1844   -9.1219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1844   -9.9469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7544   -9.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0394   -8.7095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1844   -6.6470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6144   -7.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4694   -6.2345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4694   -5.4095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7544   -6.6470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0394   -6.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7544   -7.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3245   -6.6470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7544   -4.9970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1844   -4.9970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0394   -5.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7544   -4.1720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3245   -4.9970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3258   -4.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0394   -3.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0394   -2.9346    0.0000 O   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
  1  6  1  0  0  0  0
  5  7  1  1  0  0  0
  7  8  1  6  0  0  0
  6  9  1  6  0  0  0
  1 10  1  6  0  0  0
  2 11  1  1  0  0  0
  3 12  1  6  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 18  1  0  0  0  0
 14 19  1  6  0  0  0
 15 20  1  1  0  0  0
 16 21  1  6  0  0  0
 21 22  1  0  0  0  0
 18 23  1  1  0  0  0
 24 23  1  1  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 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  6  0  0  0
 28 31  1  1  0  0  0
 31 32  1  0  0  0  0
 26 33  1  1  0  0  0
 25 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  6  0  0  0
 38 40  1  0  0  0  0
 36 41  1  0  0  0  0
 36 42  1  1  0  0  0
 41 43  1  0  0  0  0
 41 44  1  6  0  0  0
 43 45  2  0  0  0  0
 44 47  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006699

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)C2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O)[C@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C26H45NO21/c1-7(33)27-8(2-28)13(35)21(9(34)3-29)46-25-20(42)22(16(38)12(6-32)44-25)47-26-23(18(40)15(37)11(5-31)45-26)48-24-19(41)17(39)14(36)10(4-30)43-24/h2,8-26,29-32,34-42H,3-6H2,1H3,(H,27,33)/t8-,9+,10+,11+,12+,13+,14+,15+,16+,17-,18-,19-,20-,21+,22-,23?,24+,25-,26+/m0/s1

> <INCHI_KEY>
POROYQINIQHUGJ-APJJTYCFSA-N

> <FORMULA>
C26H45NO21

> <MOLECULAR_WEIGHT>
707.6296

> <EXACT_MASS>
707.248407507

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
66.71682899071808

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.48

> <JCHEM_LOGP>
-9.168902693666666

> <ALOGPS_LOGS>
-0.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.988557480028168

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.334471829197831

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486744104308775

> <JCHEM_POLAR_SURFACE_AREA>
364.53999999999996

> <JCHEM_REFRACTIVITY>
145.6868

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006699
     RDKit          3D
Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D...
 93 95  0  0  0  0  0  0  0  0999 V2000
    6.0528   -6.2407   -0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8216   -4.9275   -0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0397   -4.9836   -0.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1330   -3.7856   -1.2155 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4630   -2.6581   -1.5935 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1811   -2.8998   -2.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9776   -3.8628   -2.9607 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3368   -1.6370   -0.4144 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7262   -1.3798   -0.1848 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5802   -0.4333   -0.6754 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2183   -0.6687   -0.6784 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    0.0176    0.2169 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8909   -0.6534    1.2792 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8361    0.3424    2.2835 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5828   -0.1556    3.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5802    0.9838    4.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9597    1.5111    1.8720 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6198    2.7502    1.9964 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4190    1.4290    0.4970 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8514    0.8426    0.4041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483    1.6688   -0.1872 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1551    1.1300   -1.4542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4464    2.2228   -2.2766 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2737    2.4421   -3.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4560    3.5114   -4.0911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9077    3.4432   -1.5798 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7249    4.1850   -2.4728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5850    3.2316   -0.2816 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3272    4.3315    0.5314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0185    2.0010    0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8936    0.9312    0.3209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6449    0.5637    1.3822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9934    0.5338    0.9443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2964   -0.7334    0.4451 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5234   -0.6314   -0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8748   -1.8896   -0.9046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6114   -1.6637    1.6129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4591   -2.9801    1.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5739   -1.3107    2.6682 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0695   -0.2969    3.4905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2976   -0.8028    1.9827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3545   -0.6341    2.9943 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3995    0.7811   -0.4663 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6392   -0.1069   -1.2705 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.5003   -1.7236 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5131    1.8283   -1.4099 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5254    0.2217   -3.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9330    1.3300   -3.9451 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9785   -6.5931    0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324   -6.0467   -1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5865   -6.8883   -1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2833   -3.0633   -0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1150   -2.0814   -2.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3831   -2.1948   -2.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0090   -2.2591    0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1254   -0.9248   -0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6997    0.2316    0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976    0.7774    0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8819    0.7801    2.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6169   -0.6795    3.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374   -0.7873    3.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072    0.7232    5.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1520    1.5327    2.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287    3.4598    2.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3076    2.4799    0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2199    2.6363   -0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2833    1.8748   -2.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2949    2.4740   -2.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2681    1.5247   -3.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6328    4.0612   -4.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0220    4.1289   -1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6585    3.7460   -3.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6815    3.1124   -0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6916    4.9512    0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9032    2.3231    1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5957    1.2472    2.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4978   -1.1632   -0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3307   -0.1605    0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3421    0.0038   -1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1344   -1.8256   -1.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6390   -1.4360    2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3285   -3.5643    2.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2786   -2.1674    3.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3153    0.2431    3.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0105   -1.4606    1.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5226   -1.3290    3.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8237    1.5114   -1.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0341   -0.1395   -2.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0965    0.6405   -1.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8010    2.1055   -0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207    0.2340   -3.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0252   -0.6104   -3.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6303    1.1735   -4.8731 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  2  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 19 43  1  0
 43 44  1  0
 10 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 43 12  1  0
 30 21  1  0
 41 32  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  4 52  1  0
  5 53  1  6
  6 54  1  0
  8 55  1  1
  9 56  1  0
 10 57  1  1
 12 58  1  1
 14 59  1  1
 15 60  1  0
 15 61  1  0
 16 62  1  0
 17 63  1  1
 18 64  1  0
 19 65  1  6
 21 66  1  6
 23 67  1  6
 24 68  1  0
 24 69  1  0
 25 70  1  0
 26 71  1  1
 27 72  1  0
 28 73  1  6
 29 74  1  0
 30 75  1  0
 32 76  1  1
 34 77  1  6
 35 78  1  0
 35 79  1  0
 36 80  1  0
 37 81  1  1
 38 82  1  0
 39 83  1  1
 40 84  1  0
 41 85  1  6
 42 86  1  0
 43 87  1  6
 44 88  1  0
 45 89  1  6
 46 90  1  0
 47 91  1  0
 47 92  1  0
 48 93  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      28.084 -20.567   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.084 -22.107   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      29.416 -22.877   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      30.745 -22.107   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      30.745 -20.567   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.416 -19.800   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      32.080 -19.797   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      33.415 -20.567   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      29.416 -18.260   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      26.752 -19.797   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      26.749 -22.877   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      29.416 -24.417   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      28.081 -25.187   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      33.415 -22.107   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      34.747 -22.877   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      36.076 -22.107   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      36.076 -20.567   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      34.747 -19.800   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      32.080 -22.877   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      34.747 -24.417   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      37.411 -22.877   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      38.745 -22.107   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      34.747 -17.028   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      33.412 -16.258   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      33.412 -14.718   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      32.078 -13.948   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      30.743 -14.718   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      30.743 -16.258   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      32.078 -17.028   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      32.078 -18.568   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      29.408 -17.028   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      28.074 -16.258   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      32.078 -12.408   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      34.747 -13.948   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      30.743 -11.638   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      30.743 -10.098   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      29.408 -12.408   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      28.074 -11.638   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      29.408 -13.948   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      26.739 -12.408   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      29.408  -9.328   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      32.078  -9.328   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      28.074 -10.098   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      29.408  -7.788   0.000  0.00  0.00           N+0
HETATM   45  O   UNK     0      26.739  -9.328   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      26.741  -7.788   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      28.074  -7.018   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      28.074  -5.478   0.000  0.00  0.00           O+0
CONECT    1    2    6   10                                                  
CONECT    2    1    3   11                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1    9                                                  
CONECT    7    5    8                                                       
CONECT    8    7   14   18                                                  
CONECT    9    6                                                            
CONECT   10    1                                                            
CONECT   11    2                                                            
CONECT   12    3   13                                                       
CONECT   13   12                                                            
CONECT   14    8   15   19                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17    8   23                                                  
CONECT   19   14                                                            
CONECT   20   15                                                            
CONECT   21   16   22                                                       
CONECT   22   21                                                            
CONECT   23   18   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26   34                                                  
CONECT   26   25   27   33                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   24   30                                                  
CONECT   30   29                                                            
CONECT   31   28   32                                                       
CONECT   32   31                                                            
CONECT   33   26   35                                                       
CONECT   34   25                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35   41   42                                                  
CONECT   37   35   38   39                                                  
CONECT   38   37   40                                                       
CONECT   39   37                                                            
CONECT   40   38                                                            
CONECT   41   36   43   44                                                  
CONECT   42   36                                                            
CONECT   43   41   45                                                       
CONECT   44   41   47                                                       
CONECT   45   43                                                            
CONECT   46   47                                                            
CONECT   47   44   46   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  100    0
END

COMPND    HMDB0006699
HETATM    1  C1  UNL     1       6.053  -6.241  -0.738  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.822  -4.928  -0.831  1.00  0.00           C  
HETATM    3  O1  UNL     1       8.040  -4.984  -0.549  1.00  0.00           O  
HETATM    4  N1  UNL     1       6.133  -3.786  -1.216  1.00  0.00           N  
HETATM    5  C3  UNL     1       5.463  -2.658  -1.594  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.181  -2.900  -2.277  1.00  0.00           C  
HETATM    7  O2  UNL     1       3.978  -3.863  -2.961  1.00  0.00           O  
HETATM    8  C5  UNL     1       5.337  -1.637  -0.414  1.00  0.00           C  
HETATM    9  O3  UNL     1       6.726  -1.380  -0.185  1.00  0.00           O  
HETATM   10  C6  UNL     1       4.580  -0.433  -0.675  1.00  0.00           C  
HETATM   11  O4  UNL     1       3.218  -0.669  -0.678  1.00  0.00           O  
HETATM   12  C7  UNL     1       2.486   0.018   0.217  1.00  0.00           C  
HETATM   13  O5  UNL     1       1.891  -0.653   1.279  1.00  0.00           O  
HETATM   14  C8  UNL     1       1.836   0.342   2.283  1.00  0.00           C  
HETATM   15  C9  UNL     1       1.583  -0.156   3.651  1.00  0.00           C  
HETATM   16  O6  UNL     1       1.580   0.984   4.510  1.00  0.00           O  
HETATM   17  C10 UNL     1       0.960   1.511   1.872  1.00  0.00           C  
HETATM   18  O7  UNL     1       1.620   2.750   1.996  1.00  0.00           O  
HETATM   19  C11 UNL     1       0.419   1.429   0.497  1.00  0.00           C  
HETATM   20  O8  UNL     1      -0.851   0.843   0.404  1.00  0.00           O  
HETATM   21  C12 UNL     1      -1.748   1.669  -0.187  1.00  0.00           C  
HETATM   22  O9  UNL     1      -2.155   1.130  -1.454  1.00  0.00           O  
HETATM   23  C13 UNL     1      -2.446   2.223  -2.277  1.00  0.00           C  
HETATM   24  C14 UNL     1      -1.274   2.442  -3.226  1.00  0.00           C  
HETATM   25  O10 UNL     1      -1.456   3.511  -4.091  1.00  0.00           O  
HETATM   26  C15 UNL     1      -2.908   3.443  -1.580  1.00  0.00           C  
HETATM   27  O11 UNL     1      -3.725   4.185  -2.473  1.00  0.00           O  
HETATM   28  C16 UNL     1      -3.585   3.232  -0.282  1.00  0.00           C  
HETATM   29  O12 UNL     1      -3.327   4.332   0.531  1.00  0.00           O  
HETATM   30  C17 UNL     1      -3.019   2.001   0.496  1.00  0.00           C  
HETATM   31  O13 UNL     1      -3.894   0.931   0.321  1.00  0.00           O  
HETATM   32  C18 UNL     1      -4.645   0.564   1.382  1.00  0.00           C  
HETATM   33  O14 UNL     1      -5.993   0.534   0.944  1.00  0.00           O  
HETATM   34  C19 UNL     1      -6.296  -0.733   0.445  1.00  0.00           C  
HETATM   35  C20 UNL     1      -7.523  -0.631  -0.409  1.00  0.00           C  
HETATM   36  O15 UNL     1      -7.875  -1.890  -0.905  1.00  0.00           O  
HETATM   37  C21 UNL     1      -6.611  -1.664   1.613  1.00  0.00           C  
HETATM   38  O16 UNL     1      -6.459  -2.980   1.268  1.00  0.00           O  
HETATM   39  C22 UNL     1      -5.574  -1.311   2.668  1.00  0.00           C  
HETATM   40  O17 UNL     1      -6.070  -0.297   3.491  1.00  0.00           O  
HETATM   41  C23 UNL     1      -4.298  -0.803   1.983  1.00  0.00           C  
HETATM   42  O18 UNL     1      -3.354  -0.634   2.994  1.00  0.00           O  
HETATM   43  C24 UNL     1       1.399   0.781  -0.466  1.00  0.00           C  
HETATM   44  O19 UNL     1       0.639  -0.107  -1.271  1.00  0.00           O  
HETATM   45  C25 UNL     1       5.048   0.500  -1.724  1.00  0.00           C  
HETATM   46  O20 UNL     1       4.513   1.828  -1.410  1.00  0.00           O  
HETATM   47  C26 UNL     1       4.525   0.222  -3.130  1.00  0.00           C  
HETATM   48  O21 UNL     1       4.933   1.330  -3.945  1.00  0.00           O  
HETATM   49  H1  UNL     1       5.978  -6.593   0.286  1.00  0.00           H  
HETATM   50  H2  UNL     1       5.032  -6.047  -1.132  1.00  0.00           H  
HETATM   51  H3  UNL     1       6.586  -6.888  -1.463  1.00  0.00           H  
HETATM   52  H4  UNL     1       7.283  -3.063  -0.970  1.00  0.00           H  
HETATM   53  H5  UNL     1       6.115  -2.081  -2.370  1.00  0.00           H  
HETATM   54  H6  UNL     1       3.383  -2.195  -2.169  1.00  0.00           H  
HETATM   55  H7  UNL     1       5.009  -2.259   0.466  1.00  0.00           H  
HETATM   56  H8  UNL     1       7.125  -0.925  -0.992  1.00  0.00           H  
HETATM   57  H9  UNL     1       4.700   0.232   0.295  1.00  0.00           H  
HETATM   58  H10 UNL     1       3.198   0.777   0.679  1.00  0.00           H  
HETATM   59  H11 UNL     1       2.882   0.780   2.293  1.00  0.00           H  
HETATM   60  H12 UNL     1       0.617  -0.679   3.824  1.00  0.00           H  
HETATM   61  H13 UNL     1       2.437  -0.787   3.964  1.00  0.00           H  
HETATM   62  H14 UNL     1       1.107   0.723   5.350  1.00  0.00           H  
HETATM   63  H15 UNL     1       0.152   1.533   2.641  1.00  0.00           H  
HETATM   64  H16 UNL     1       1.029   3.460   2.327  1.00  0.00           H  
HETATM   65  H17 UNL     1       0.308   2.480   0.085  1.00  0.00           H  
HETATM   66  H18 UNL     1      -1.220   2.636  -0.396  1.00  0.00           H  
HETATM   67  H19 UNL     1      -3.283   1.875  -2.959  1.00  0.00           H  
HETATM   68  H20 UNL     1      -0.295   2.474  -2.732  1.00  0.00           H  
HETATM   69  H21 UNL     1      -1.268   1.525  -3.889  1.00  0.00           H  
HETATM   70  H22 UNL     1      -0.633   4.061  -4.198  1.00  0.00           H  
HETATM   71  H23 UNL     1      -2.022   4.129  -1.438  1.00  0.00           H  
HETATM   72  H24 UNL     1      -3.658   3.746  -3.345  1.00  0.00           H  
HETATM   73  H25 UNL     1      -4.681   3.112  -0.394  1.00  0.00           H  
HETATM   74  H26 UNL     1      -2.692   4.951   0.080  1.00  0.00           H  
HETATM   75  H27 UNL     1      -2.903   2.323   1.516  1.00  0.00           H  
HETATM   76  H28 UNL     1      -4.596   1.247   2.251  1.00  0.00           H  
HETATM   77  H29 UNL     1      -5.498  -1.163  -0.192  1.00  0.00           H  
HETATM   78  H30 UNL     1      -8.331  -0.161   0.171  1.00  0.00           H  
HETATM   79  H31 UNL     1      -7.342   0.004  -1.315  1.00  0.00           H  
HETATM   80  H32 UNL     1      -8.134  -1.826  -1.839  1.00  0.00           H  
HETATM   81  H33 UNL     1      -7.639  -1.436   2.007  1.00  0.00           H  
HETATM   82  H34 UNL     1      -6.329  -3.564   2.077  1.00  0.00           H  
HETATM   83  H35 UNL     1      -5.279  -2.167   3.294  1.00  0.00           H  
HETATM   84  H36 UNL     1      -5.315   0.243   3.834  1.00  0.00           H  
HETATM   85  H37 UNL     1      -4.010  -1.461   1.169  1.00  0.00           H  
HETATM   86  H38 UNL     1      -3.523  -1.329   3.675  1.00  0.00           H  
HETATM   87  H39 UNL     1       1.824   1.511  -1.174  1.00  0.00           H  
HETATM   88  H40 UNL     1       1.034  -0.139  -2.185  1.00  0.00           H  
HETATM   89  H41 UNL     1       6.097   0.640  -1.758  1.00  0.00           H  
HETATM   90  H42 UNL     1       4.801   2.105  -0.532  1.00  0.00           H  
HETATM   91  H43 UNL     1       3.421   0.234  -3.164  1.00  0.00           H  
HETATM   92  H44 UNL     1       5.025  -0.610  -3.591  1.00  0.00           H  
HETATM   93  H45 UNL     1       4.630   1.173  -4.873  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3    3    4
CONECT    4    5   52
CONECT    5    6    8   53
CONECT    6    7    7   54
CONECT    8    9   10   55
CONECT    9   56
CONECT   10   11   45   57
CONECT   11   12
CONECT   12   13   43   58
CONECT   13   14
CONECT   14   15   17   59
CONECT   15   16   60   61
CONECT   16   62
CONECT   17   18   19   63
CONECT   18   64
CONECT   19   20   43   65
CONECT   20   21
CONECT   21   22   30   66
CONECT   22   23
CONECT   23   24   26   67
CONECT   24   25   68   69
CONECT   25   70
CONECT   26   27   28   71
CONECT   27   72
CONECT   28   29   30   73
CONECT   29   74
CONECT   30   31   75
CONECT   31   32
CONECT   32   33   41   76
CONECT   33   34
CONECT   34   35   37   77
CONECT   35   36   78   79
CONECT   36   80
CONECT   37   38   39   81
CONECT   38   82
CONECT   39   40   41   83
CONECT   40   84
CONECT   41   42   85
CONECT   42   86
CONECT   43   44   87
CONECT   44   88
CONECT   45   46   47   89
CONECT   46   90
CONECT   47   48   91   92
CONECT   48   93
END

HMDB0006699
     RDKit          3D
Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D...
 93 95  0  0  0  0  0  0  0  0999 V2000
    6.0528   -6.2407   -0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8216   -4.9275   -0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0397   -4.9836   -0.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1330   -3.7856   -1.2155 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4630   -2.6581   -1.5935 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1811   -2.8998   -2.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9776   -3.8628   -2.9607 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3368   -1.6370   -0.4144 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7262   -1.3798   -0.1848 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5802   -0.4333   -0.6754 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2183   -0.6687   -0.6784 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    0.0176    0.2169 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8909   -0.6534    1.2792 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8361    0.3424    2.2835 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5828   -0.1556    3.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5802    0.9838    4.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9597    1.5111    1.8720 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6198    2.7502    1.9964 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4190    1.4290    0.4970 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8514    0.8426    0.4041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483    1.6688   -0.1872 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1551    1.1300   -1.4542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4464    2.2228   -2.2766 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2737    2.4421   -3.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4560    3.5114   -4.0911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9077    3.4432   -1.5798 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7249    4.1850   -2.4728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5850    3.2316   -0.2816 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3272    4.3315    0.5314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0185    2.0010    0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8936    0.9312    0.3209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6449    0.5637    1.3822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9934    0.5338    0.9443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2964   -0.7334    0.4451 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5234   -0.6314   -0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8748   -1.8896   -0.9046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6114   -1.6637    1.6129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4591   -2.9801    1.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5739   -1.3107    2.6682 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0695   -0.2969    3.4905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2976   -0.8028    1.9827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3545   -0.6341    2.9943 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3995    0.7811   -0.4663 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6392   -0.1069   -1.2705 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.5003   -1.7236 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5131    1.8283   -1.4099 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5254    0.2217   -3.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9330    1.3300   -3.9451 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9785   -6.5931    0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324   -6.0467   -1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5865   -6.8883   -1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2833   -3.0633   -0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1150   -2.0814   -2.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3831   -2.1948   -2.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0090   -2.2591    0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1254   -0.9248   -0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6997    0.2316    0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976    0.7774    0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8819    0.7801    2.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6169   -0.6795    3.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374   -0.7873    3.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072    0.7232    5.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1520    1.5327    2.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287    3.4598    2.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3076    2.4799    0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2199    2.6363   -0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2833    1.8748   -2.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2949    2.4740   -2.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2681    1.5247   -3.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6328    4.0612   -4.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0220    4.1289   -1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6585    3.7460   -3.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6815    3.1124   -0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6916    4.9512    0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9032    2.3231    1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5957    1.2472    2.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4978   -1.1632   -0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3307   -0.1605    0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3421    0.0038   -1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1344   -1.8256   -1.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6390   -1.4360    2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3285   -3.5643    2.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2786   -2.1674    3.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3153    0.2431    3.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0105   -1.4606    1.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5226   -1.3290    3.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8237    1.5114   -1.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0341   -0.1395   -2.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0965    0.6405   -1.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8010    2.1055   -0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207    0.2340   -3.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0252   -0.6104   -3.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6303    1.1735   -4.8731 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  2  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
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 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
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 41 42  1  0
 19 43  1  0
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 10 45  1  0
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 30 21  1  0
 41 32  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  4 52  1  0
  5 53  1  6
  6 54  1  0
  8 55  1  1
  9 56  1  0
 10 57  1  1
 12 58  1  1
 14 59  1  1
 15 60  1  0
 15 61  1  0
 16 62  1  0
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 19 65  1  6
 21 66  1  6
 23 67  1  6
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 24 69  1  0
 25 70  1  0
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 47 91  1  0
 47 92  1  0
 48 93  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
a-D-Manp-(1 -> 2)-a-D-manp-(1 -> 2)-a-D-manp-(1 -> 3)-b-D-manp-(1 -> 4)-D-glcnacp	Generator
Α-D-manp-(1 -> 2)-a-D-manp-(1 -> 2)-a-D-manp-(1 -> 3)-b-D-manp-(1 -> 4)-D-glcnacp	Generator
a-D-Manp-(1 -> 2)-a-D-manp-(1 -> 2)-a-D-manp-(1 -> 3)-b-D-manp-(1 -> 4)-D-glcnacpo-alpha-D-mannopyranosyl-(1->2)-O-alpha-D-mannopyranosyl-(1->3)-O-beta-D-mannopyranosyl-(1->4)-2-(acetylamino)-2-deoxy- D-glucose	HMDB
alpha-D-Manp-(1 -> 2)-alpha-D-manp-(1 -> 2)-alpha-D-manp-(1 -> 3)-beta-D-manp-(1 -> 4)-D-glcnacpo-alpha-D-mannopyranosyl-(1->2)-O-alpha-D-mannopyranosyl-(1->3)-O-beta-D-mannopyranosyl-(1->4)-2-(acetylamino)-2-deoxy- D-glucose	HMDB
O-alpha-delta-Mannopyranosyl-(1->2)-O-alpha-delta-mannopyranosyl-(1->3)-O-beta-delta-mannopyranosyl-(1->4)-2-(acetylamino)-2-deoxy- D-glucose	HMDB
N-[(2R,3R,4S,5R)-4-{[(2S,3S,4S,5R,6R)-4-{[(2R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5,6-trihydroxy-1-oxohexan-2-yl]ethanimidate	Generator, HMDB
a-D-Manp-(1->2)-a-D-manp-(1->2)-a-D-manp-(1->3)-b-D-manp-(1->4)-D-glcnacp	Generator
Α-D-manp-(1->2)-α-D-manp-(1->2)-α-D-manp-(1->3)-β-D-manp-(1->4)-D-glcnacp	Generator

Chemical Formula

C₂₆H₄₅NO₂₁

Average Molecular Weight

707.6296

Monoisotopic Molecular Weight

707.248407507

IUPAC Name

N-[(2R,3R,4S,5R)-4-{[(2S,3S,4S,5R,6R)-4-{[(2R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5,6-trihydroxy-1-oxohexan-2-yl]acetamide

Traditional Name

CAS Registry Number

52134-33-5

SMILES

CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)C2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O)[C@H](O)CO

InChI Identifier

InChI=1S/C26H45NO21/c1-7(33)27-8(2-28)13(35)21(9(34)3-29)46-25-20(42)22(16(38)12(6-32)44-25)47-26-23(18(40)15(37)11(5-31)45-26)48-24-19(41)17(39)14(36)10(4-30)43-24/h2,8-26,29-32,34-42H,3-6H2,1H3,(H,27,33)/t8-,9+,10+,11+,12+,13+,14+,15+,16+,17-,18-,19-,20-,21+,22-,23?,24+,25-,26+/m0/s1

InChI Key

POROYQINIQHUGJ-APJJTYCFSA-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.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Fatty acyl glycoside
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Amino saccharide
Beta-hydroxy aldehyde
Oxane
Fatty acyl
Acetamide
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Organoheterocyclic compound
Polyol
Acetal
Oxacycle
Carboxylic acid derivative
Aldehyde
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Organic nitrogen compound
Alcohol
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0006699)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	122 g/L	ALOGPS
logP	-2.5	ALOGPS
logP	-9.2	ChemAxon
logS	-0.76	ALOGPS
pKa (Strongest Acidic)	11.33	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	364.54 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	145.69 m³·mol⁻¹	ChemAxon
Polarizability	66.72 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	230.619	30932474
DeepCCS	[M-H]-	228.896	30932474
DeepCCS	[M-2H]-	262.929	30932474
DeepCCS	[M+Na]+	236.803	30932474
AllCCS	[M+H]+	244.1	32859911
AllCCS	[M+H-H2O]+	243.8	32859911
AllCCS	[M+NH4]+	244.3	32859911
AllCCS	[M+Na]+	244.4	32859911
AllCCS	[M-H]-	238.5	32859911
AllCCS	[M+Na-2H]-	240.3	32859911
AllCCS	[M+HCOO]-	242.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp	CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)C2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O)[C@H](O)CO	4212.7	Standard polar	33892256
Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp	CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)C2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O)[C@H](O)CO	4896.6	Standard non polar	33892256
Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp	CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)C2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O)[C@H](O)CO	5617.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp GC-MS (Non-derivatized) - 70eV, Positive	splash10-03fr-4201009000-c6e66f8c14f635ec35a8	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp GC-MS (TMS_1_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp GC-MS (TMS_1_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp GC-MS (TMS_1_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp 10V, Positive-QTOF	splash10-0g7m-1298076100-fbbcf6d368dbfd23d88a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp 20V, Positive-QTOF	splash10-0udi-5965031000-6eca7dcd817dc7bfa4b4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp 40V, Positive-QTOF	splash10-0h90-5895112000-65f1f72d04c1493d4e9f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp 10V, Negative-QTOF	splash10-004r-2411049100-8e3078875dc766a955ef	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp 20V, Negative-QTOF	splash10-0kdr-4932126000-4f2ee786d727032ffc94	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp 40V, Negative-QTOF	splash10-00b9-5942000000-cf4dc592b49043b4ac96	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp 10V, Negative-QTOF	splash10-0a5i-1100029200-3dd477a70746e5e07478	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp 20V, Negative-QTOF	splash10-0a59-9000018000-c3821bde3976d5552037	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp 40V, Negative-QTOF	splash10-052f-9200011000-722711dbd6bb1da308c3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp 10V, Positive-QTOF	splash10-0abm-0210019200-20c2d8c3a16452738a07	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp 20V, Positive-QTOF	splash10-0c0s-9800016200-9f35a70b731460efd89e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp 40V, Positive-QTOF	splash10-0a5l-9200001000-c9aee2c23d79b119f4f3	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB024031

KNApSAcK ID

Not Available

Chemspider ID

35016016

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53477881

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

al Daher S, de Gasperi R, Daniel P, Hall N, Warren CD, Winchester B: The substrate-specificity of human lysosomal alpha-D-mannosidase in relation to genetic alpha-mannosidosis. Biochem J. 1991 Aug 1;277 ( Pt 3):743-51. [PubMed:1872811 ]
Yanagida K, Natsuka S, Hase S: Structural diversity of cytosolic free oligosaccharides in the human hepatoma cell line, HepG2. Glycobiology. 2006 Apr;16(4):294-304. Epub 2005 Dec 27. [PubMed:16381657 ]
De Gasperi R, Daniel PF, Warren CD: A human lysosomal alpha-mannosidase specific for the core of complex glycans. J Biol Chem. 1992 May 15;267(14):9706-12. [PubMed:1577805 ]
Pierce-Cretel A, Debray H, Montreuil J, Spik G, Van Halbeek H, Mutsaers JH, Vliegenthart JF: Primary structure of N-glycosidically linked asialoglycans of secretory immunoglobulins A from human milk. Eur J Biochem. 1984 Mar 1;139(2):337-49. [PubMed:6698017 ]
Strecker G, Fournet B, Bouquelet S, Montreuil J, Dhondt JL, Farriaux JP: [Chemistry of urinary mannosides excreted in mannosidosis]. Biochimie. 1976;58(5):579-86. [PubMed:953057 ]

Showing metabocard for Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp (HMDB0006699)

MOL for HMDB0006699 (Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp)

3D MOL for HMDB0006699 (Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp)

3D SDF for HMDB0006699 (Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp)

3D-SDF for HMDB0006699 (Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp)

PDB for HMDB0006699 (Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp)

3D PDB for HMDB0006699 (Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp)

SMILES for HMDB0006699 (Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp)

INCHI for HMDB0006699 (Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp)

Structure for HMDB0006699 (Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp)

3D Structure for HMDB0006699 (Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra