Hmdb loader
Survey

Showing metabocard for p-Lacto-N-hexaose (HMDB0006628)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2007-05-28 10:24:00 UTC
Update Date2021-09-14 15:45:58 UTC
HMDB IDHMDB0006628
Secondary Accession Numbers
  • HMDB06628
Metabolite Identification
Common Namep-Lacto-N-hexaose
Descriptionp-Lacto-N-hexaose 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. p-Lacto-N-hexaose 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 p-lacto-N-hexaose a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on p-Lacto-N-hexaose.
Structure
Data?1582752398
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0006628 (p-Lacto-N-hexaose)


  Mrv0541 02231220472D          

 73 77  0  0  1  0            999 V2000
   16.6638   -7.7180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9493   -8.9554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8073   -8.9554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8058   -7.7180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9506   -6.8930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2363   -8.1305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0941   -6.4804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0928  -10.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0928   -6.8930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0915   -8.9554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8058   -9.3679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6638   -9.3679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0941   -8.1305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3796   -5.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3770   -6.8930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9493  -10.6054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9480   -7.7180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9480   -9.3679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5229   -5.6554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9506   -5.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5229   -4.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0941   -3.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0928  -11.8430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5217   -9.3679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6625  -10.6054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6638   -6.8930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6651   -3.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0941   -8.9554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2363  -11.4305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9506  -10.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2363  -13.0805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2348   -6.8930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6651   -8.9554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2348   -7.7180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5204   -8.1305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3783   -8.1305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9493   -8.1305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0928   -7.7180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5204   -8.9554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.8073   -8.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3783   -8.9554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2348   -9.3679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0928   -9.3679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.3796   -6.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6651   -8.1305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.3796   -7.7180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.9506   -7.7180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.6651   -6.4804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.5217   -7.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0915   -8.1305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3770   -7.7180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2348  -10.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6625   -8.1305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0941   -5.6554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6625   -8.9554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3770   -9.3679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.8085   -5.2430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.6651   -5.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8073  -10.6054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.8085   -4.4179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0941   -4.0054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.3796   -4.4179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9493   -6.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8073  -11.4305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.5217  -10.1929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3770  -10.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6651   -4.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3796   -9.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5217  -11.8430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9493   -5.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2363  -10.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3796  -10.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5217  -12.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 36  1  1  1  0  0  0
 37  1  1  6  0  0  0
  2 37  1  0  0  0  0
  2 42  1  0  0  0  0
  3 40  1  0  0  0  0
  3 43  1  0  0  0  0
 35  4  1  6  0  0  0
 50  4  1  6  0  0  0
  5 47  1  0  0  0  0
  5 48  1  0  0  0  0
 47  6  1  6  0  0  0
  6 49  1  0  0  0  0
  7 44  1  0  0  0  0
 54  7  1  6  0  0  0
 43  8  1  1  0  0  0
 59  8  1  6  0  0  0
 38  9  1  1  0  0  0
 10 50  1  0  0  0  0
 10 56  1  0  0  0  0
 39 11  1  1  0  0  0
 41 12  1  6  0  0  0
 46 13  1  6  0  0  0
 14 54  1  0  0  0  0
 14 62  1  0  0  0  0
 51 15  1  1  0  0  0
 16 52  1  0  0  0  0
 53 17  1  6  0  0  0
 55 18  1  6  0  0  0
 57 19  1  1  0  0  0
 20 58  1  0  0  0  0
 60 21  1  6  0  0  0
 61 22  1  6  0  0  0
 64 23  1  1  0  0  0
 65 24  1  6  0  0  0
 25 66  1  0  0  0  0
 26 63  2  0  0  0  0
 27 67  1  0  0  0  0
 28 68  2  0  0  0  0
 69 29  1  1  0  0  0
 30 71  1  0  0  0  0
 31 73  2  0  0  0  0
 34 32  1  1  0  0  0
 32 63  1  0  0  0  0
 45 33  1  1  0  0  0
 33 68  1  0  0  0  0
 34 35  1  0  0  0  0
 34 37  1  0  0  0  0
 35 39  1  0  0  0  0
 36 38  1  0  0  0  0
 36 41  1  0  0  0  0
 38 40  1  0  0  0  0
 39 42  1  0  0  0  0
 40 49  1  0  0  0  0
 41 43  1  0  0  0  0
 42 52  1  6  0  0  0
 44 46  1  0  0  0  0
 44 48  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 48 58  1  6  0  0  0
 50 51  1  0  0  0  0
 51 53  1  0  0  0  0
 53 55  1  0  0  0  0
 54 57  1  0  0  0  0
 55 56  1  0  0  0  0
 56 66  1  6  0  0  0
 57 60  1  0  0  0  0
 59 64  1  0  0  0  0
 59 65  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 67  1  6  0  0  0
 63 70  1  0  0  0  0
 64 69  1  0  0  0  0
 65 71  1  0  0  0  0
 68 72  1  0  0  0  0
 69 73  1  0  0  0  0
M  END
Download

3D MOL for HMDB0006628 (p-Lacto-N-hexaose)

HMDB0006628
     RDKit          3D
p-Lacto-N-hexaose
141145  0  0  0  0  0  0  0  0999 V2000
   -3.8984    1.9959    5.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7103    2.1478    4.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8388    2.9215    3.9191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5316    1.4025    3.4405 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3770    1.5192    2.0280 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3588    0.2134    1.2843 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1045    0.0477    0.7830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4979   -1.1604    0.8993 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7109   -1.5690   -0.3202 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2088   -0.8635   -1.4039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2435   -1.3492   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -1.5022   -1.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750   -0.9806   -1.1459 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6739   -0.9914   -2.2731 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7955   -1.7984   -2.1012 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5775   -1.7957   -3.2477 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5646   -2.8919   -3.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3733   -2.7897   -2.1107 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2114   -0.4158   -3.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6259   -0.0232   -2.1035 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9043    0.4390   -1.9646 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6059   -0.3063   -0.9878 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9583   -0.1010   -1.1179 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6043   -0.6479    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1065    0.0270    1.2859 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3646    1.3283   -1.2874 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3842    1.6480   -0.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2787    2.3248   -1.1505 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3374    2.9143    0.1360 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8896    1.8309   -1.3440 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1187    2.6576   -2.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9760    0.4544   -3.7682 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3371    1.6432   -4.3159 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700    0.4703   -2.6022 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8280    1.1596   -2.8552 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    1.9944   -1.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0395    2.7050   -2.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8325    2.0761   -0.7761 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3040   -1.9976    0.9378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6795   -2.3945    1.8814 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0698   -2.9448    2.9708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2648   -4.3339    3.0991 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0456   -4.5822    4.3426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3075   -3.9549    4.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4338   -3.9754    5.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8117   -4.4562    5.8958 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0557   -4.9939    3.0364 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6555   -4.6591    1.7974 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762   -6.4920    3.0918 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5145   -7.0300    4.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6389   -7.1798    1.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0952   -6.8640    0.7960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4910   -1.1536    2.1162 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2232   -1.1139    3.2671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2633    0.2911    0.1737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5717    0.3947    0.6862 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5223    0.3793   -0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4683   -0.7625   -1.2309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7531    1.6985    1.4423 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0608    1.4219    2.7498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4246    2.4150    1.3497 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0328    2.4922    0.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7226    3.7481   -0.4491 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7759    4.1429   -1.2819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3958    4.6637   -2.4889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6542    5.0773   -3.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3448    6.0477   -2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7443    3.5468   -3.2795 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7068    2.5175   -3.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5023    3.1386   -2.5501 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5560    1.7253   -2.4609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4151    3.6748   -1.1515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8343    4.9283   -1.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0303    1.4248    6.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9397    3.0097    6.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8247    1.4612    6.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2241    0.7747    3.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4175    2.0915    1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7636   -0.6471    1.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2121   -1.9106    1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8887   -2.6370   -0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5739   -1.4505   -2.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561   -0.2339    0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1083   -0.9273   -2.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6894   -2.5725   -1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0886   -1.4005   -3.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8816   -1.9192   -4.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2469   -2.7580   -4.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1040   -3.8980   -3.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8524   -2.6564   -1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9423   -0.3756   -4.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4466    0.4751   -2.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3156   -0.7539   -1.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3873   -1.7229    0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6968   -0.4830    0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8321    0.3847    1.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8388    1.4339   -2.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2858    2.6207   -0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4248    3.1920   -1.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8273    3.7378    0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3925    1.6864   -0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7888    3.4319   -1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4812   -0.1823   -4.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8393    1.4860   -5.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5227    0.8678   -1.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3549    1.0634   -3.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777    3.5112   -2.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3823    3.2377   -1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8413    1.9965   -2.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798   -3.1556    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8834   -4.6077    2.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2804   -5.6314    4.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8583   -4.4197    3.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4068   -2.8679    5.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1615   -4.0922    6.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6932   -5.2799    6.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7677   -4.6313    3.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -4.6124    1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1801   -6.7566    3.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0131   -7.8537    4.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0975   -7.9887    1.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8235   -0.2603    2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8758   -0.4508    3.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7402   -0.4834    1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5520    0.4654   -0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3284    1.2929   -1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0864   -1.4302   -0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5782    2.3063    1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3905    2.1926    3.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4841    3.3612    1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7566    4.4592    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7021    5.5460   -2.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3876    5.4929   -4.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2772    4.1889   -3.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8225    6.9036   -2.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4891    3.8146   -4.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7396    2.0871   -4.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6241    3.3899   -3.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4764    1.4362   -2.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7067    3.0101   -0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3609    5.0664   -2.0410 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
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 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
 19 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 11 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 42 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  2  0
 40 53  1  0
 53 54  1  0
  6 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 56 59  1  0
 59 60  1  0
 59 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 65 68  1  0
 68 69  1  0
 68 70  1  0
 70 71  1  0
 70 72  1  0
 72 73  1  0
 61  5  1  0
 72 63  1  0
 53  8  1  0
 34 14  1  0
 30 21  1  0
  1 74  1  0
  1 75  1  0
  1 76  1  0
  4 77  1  0
  5 78  1  1
  6 79  1  1
  8 80  1  1
  9 81  1  6
 10 82  1  0
 11 83  1  0
 12 84  1  0
 12 85  1  0
 14 86  1  6
 16 87  1  6
 17 88  1  0
 17 89  1  0
 18 90  1  0
 19 91  1  0
 21 92  1  6
 23 93  1  6
 24 94  1  0
 24 95  1  0
 25 96  1  0
 26 97  1  6
 27 98  1  0
 28 99  1  6
 29100  1  0
 30101  1  1
 31102  1  0
 32103  1  6
 33104  1  0
 34105  1  1
 35106  1  0
 37107  1  0
 37108  1  0
 37109  1  0
 40110  1  6
 42111  1  6
 43112  1  1
 44113  1  0
 45114  1  0
 45115  1  0
 46116  1  0
 47117  1  1
 48118  1  0
 49119  1  1
 50120  1  0
 51121  1  0
 53122  1  6
 54123  1  0
 56124  1  1
 57125  1  0
 57126  1  0
 58127  1  0
 59128  1  6
 60129  1  0
 61130  1  1
 63131  1  1
 65132  1  1
 66133  1  0
 66134  1  0
 67135  1  0
 68136  1  6
 69137  1  0
 70138  1  6
 71139  1  0
 72140  1  1
 73141  1  0
M  END
Download

3D SDF for HMDB0006628 (p-Lacto-N-hexaose)


  Mrv0541 02231220472D          

 73 77  0  0  1  0            999 V2000
   16.6638   -7.7180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9493   -8.9554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8073   -8.9554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8058   -7.7180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9506   -6.8930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2363   -8.1305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0941   -6.4804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0928  -10.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0928   -6.8930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0915   -8.9554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8058   -9.3679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6638   -9.3679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0941   -8.1305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3796   -5.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3770   -6.8930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9493  -10.6054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9480   -7.7180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9480   -9.3679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5229   -5.6554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9506   -5.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5229   -4.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0941   -3.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0928  -11.8430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5217   -9.3679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6625  -10.6054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6638   -6.8930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6651   -3.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0941   -8.9554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2363  -11.4305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9506  -10.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2363  -13.0805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2348   -6.8930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6651   -8.9554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2348   -7.7180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5204   -8.1305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3783   -8.1305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9493   -8.1305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0928   -7.7180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5204   -8.9554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.8073   -8.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3783   -8.9554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2348   -9.3679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0928   -9.3679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.3796   -6.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6651   -8.1305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.3796   -7.7180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.9506   -7.7180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.6651   -6.4804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.5217   -7.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0915   -8.1305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3770   -7.7180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2348  -10.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6625   -8.1305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0941   -5.6554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6625   -8.9554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3770   -9.3679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.8085   -5.2430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.6651   -5.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8073  -10.6054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.8085   -4.4179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0941   -4.0054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.3796   -4.4179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9493   -6.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8073  -11.4305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.5217  -10.1929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3770  -10.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6651   -4.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3796   -9.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5217  -11.8430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9493   -5.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2363  -10.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3796  -10.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5217  -12.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 36  1  1  1  0  0  0
 37  1  1  6  0  0  0
  2 37  1  0  0  0  0
  2 42  1  0  0  0  0
  3 40  1  0  0  0  0
  3 43  1  0  0  0  0
 35  4  1  6  0  0  0
 50  4  1  6  0  0  0
  5 47  1  0  0  0  0
  5 48  1  0  0  0  0
 47  6  1  6  0  0  0
  6 49  1  0  0  0  0
  7 44  1  0  0  0  0
 54  7  1  6  0  0  0
 43  8  1  1  0  0  0
 59  8  1  6  0  0  0
 38  9  1  1  0  0  0
 10 50  1  0  0  0  0
 10 56  1  0  0  0  0
 39 11  1  1  0  0  0
 41 12  1  6  0  0  0
 46 13  1  6  0  0  0
 14 54  1  0  0  0  0
 14 62  1  0  0  0  0
 51 15  1  1  0  0  0
 16 52  1  0  0  0  0
 53 17  1  6  0  0  0
 55 18  1  6  0  0  0
 57 19  1  1  0  0  0
 20 58  1  0  0  0  0
 60 21  1  6  0  0  0
 61 22  1  6  0  0  0
 64 23  1  1  0  0  0
 65 24  1  6  0  0  0
 25 66  1  0  0  0  0
 26 63  2  0  0  0  0
 27 67  1  0  0  0  0
 28 68  2  0  0  0  0
 69 29  1  1  0  0  0
 30 71  1  0  0  0  0
 31 73  2  0  0  0  0
 34 32  1  1  0  0  0
 32 63  1  0  0  0  0
 45 33  1  1  0  0  0
 33 68  1  0  0  0  0
 34 35  1  0  0  0  0
 34 37  1  0  0  0  0
 35 39  1  0  0  0  0
 36 38  1  0  0  0  0
 36 41  1  0  0  0  0
 38 40  1  0  0  0  0
 39 42  1  0  0  0  0
 40 49  1  0  0  0  0
 41 43  1  0  0  0  0
 42 52  1  6  0  0  0
 44 46  1  0  0  0  0
 44 48  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 48 58  1  6  0  0  0
 50 51  1  0  0  0  0
 51 53  1  0  0  0  0
 53 55  1  0  0  0  0
 54 57  1  0  0  0  0
 55 56  1  0  0  0  0
 56 66  1  6  0  0  0
 57 60  1  0  0  0  0
 59 64  1  0  0  0  0
 59 65  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 67  1  6  0  0  0
 63 70  1  0  0  0  0
 64 69  1  0  0  0  0
 65 71  1  0  0  0  0
 68 72  1  0  0  0  0
 69 73  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006628

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)N[C@@H]1[C@@H](O)C(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OCC1O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H68N2O31/c1-10(49)41-19-26(58)33(71-38-29(61)27(59)22(54)14(5-45)66-38)17(8-48)68-36(19)64-9-18-25(57)35(31(63)40(69-18)70-32(13(52)4-44)21(53)12(51)3-43)73-37-20(42-11(2)50)34(24(56)16(7-47)65-37)72-39-30(62)28(60)23(55)15(6-46)67-39/h3,12-40,44-48,51-63H,4-9H2,1-2H3,(H,41,49)(H,42,50)/t12-,13+,14+,15+,16+,17+,18?,19+,20+,21+,22-,23-,24+,25-,26+,27-,28-,29+,30+,31+,32+,33?,34+,35-,36+,37-,38-,39-,40-/m0/s1

> <INCHI_KEY>
ZDZMLVPSYYRJNI-CYQYEHMMSA-N

> <FORMULA>
C40H68N2O31

> <MOLECULAR_WEIGHT>
1072.9627

> <EXACT_MASS>
1072.380603468

> <JCHEM_ACCEPTOR_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
101.57430076943805

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
20

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.35

> <JCHEM_LOGP>
-12.998609178666666

> <ALOGPS_LOGS>
-1.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.650581242622787

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.312674527042548

> <JCHEM_PKA_STRONGEST_BASIC>
-3.688757299769726

> <JCHEM_POLAR_SURFACE_AREA>
531.71

> <JCHEM_REFRACTIVITY>
221.61469999999983

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.91e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0006628 (p-Lacto-N-hexaose)

HMDB0006628
     RDKit          3D
p-Lacto-N-hexaose
141145  0  0  0  0  0  0  0  0999 V2000
   -3.8984    1.9959    5.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7103    2.1478    4.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8388    2.9215    3.9191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5316    1.4025    3.4405 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3770    1.5192    2.0280 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3588    0.2134    1.2843 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1045    0.0477    0.7830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4979   -1.1604    0.8993 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7109   -1.5690   -0.3202 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2088   -0.8635   -1.4039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2435   -1.3492   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -1.5022   -1.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750   -0.9806   -1.1459 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6739   -0.9914   -2.2731 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7955   -1.7984   -2.1012 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5775   -1.7957   -3.2477 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5646   -2.8919   -3.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3733   -2.7897   -2.1107 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2114   -0.4158   -3.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6259   -0.0232   -2.1035 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9043    0.4390   -1.9646 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6059   -0.3063   -0.9878 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9583   -0.1010   -1.1179 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6043   -0.6479    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1065    0.0270    1.2859 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3646    1.3283   -1.2874 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3842    1.6480   -0.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2787    2.3248   -1.1505 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3374    2.9143    0.1360 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8896    1.8309   -1.3440 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1187    2.6576   -2.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9760    0.4544   -3.7682 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3371    1.6432   -4.3159 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700    0.4703   -2.6022 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8280    1.1596   -2.8552 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    1.9944   -1.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0395    2.7050   -2.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8325    2.0761   -0.7761 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3040   -1.9976    0.9378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6795   -2.3945    1.8814 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0698   -2.9448    2.9708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2648   -4.3339    3.0991 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0456   -4.5822    4.3426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3075   -3.9549    4.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4338   -3.9754    5.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8117   -4.4562    5.8958 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0557   -4.9939    3.0364 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6555   -4.6591    1.7974 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762   -6.4920    3.0918 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5145   -7.0300    4.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6389   -7.1798    1.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0952   -6.8640    0.7960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4910   -1.1536    2.1162 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2232   -1.1139    3.2671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2633    0.2911    0.1737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5717    0.3947    0.6862 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5223    0.3793   -0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4683   -0.7625   -1.2309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7531    1.6985    1.4423 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0608    1.4219    2.7498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4246    2.4150    1.3497 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0328    2.4922    0.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7226    3.7481   -0.4491 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7759    4.1429   -1.2819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3958    4.6637   -2.4889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6542    5.0773   -3.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3448    6.0477   -2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7443    3.5468   -3.2795 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7068    2.5175   -3.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5023    3.1386   -2.5501 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5560    1.7253   -2.4609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4151    3.6748   -1.1515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8343    4.9283   -1.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0303    1.4248    6.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9397    3.0097    6.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8247    1.4612    6.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2241    0.7747    3.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4175    2.0915    1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7636   -0.6471    1.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2121   -1.9106    1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8887   -2.6370   -0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5739   -1.4505   -2.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561   -0.2339    0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1083   -0.9273   -2.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6894   -2.5725   -1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0886   -1.4005   -3.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8816   -1.9192   -4.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2469   -2.7580   -4.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1040   -3.8980   -3.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8524   -2.6564   -1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9423   -0.3756   -4.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4466    0.4751   -2.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3156   -0.7539   -1.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3873   -1.7229    0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6968   -0.4830    0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8321    0.3847    1.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8388    1.4339   -2.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2858    2.6207   -0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4248    3.1920   -1.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8273    3.7378    0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3925    1.6864   -0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7888    3.4319   -1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4812   -0.1823   -4.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8393    1.4860   -5.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5227    0.8678   -1.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3549    1.0634   -3.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777    3.5112   -2.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3823    3.2377   -1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8413    1.9965   -2.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798   -3.1556    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8834   -4.6077    2.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2804   -5.6314    4.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8583   -4.4197    3.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4068   -2.8679    5.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1615   -4.0922    6.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6932   -5.2799    6.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7677   -4.6313    3.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -4.6124    1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1801   -6.7566    3.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0131   -7.8537    4.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0975   -7.9887    1.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8235   -0.2603    2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8758   -0.4508    3.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7402   -0.4834    1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5520    0.4654   -0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3284    1.2929   -1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0864   -1.4302   -0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5782    2.3063    1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3905    2.1926    3.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4841    3.3612    1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7566    4.4592    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7021    5.5460   -2.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3876    5.4929   -4.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2772    4.1889   -3.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8225    6.9036   -2.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4891    3.8146   -4.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7396    2.0871   -4.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6241    3.3899   -3.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4764    1.4362   -2.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7067    3.0101   -0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3609    5.0664   -2.0410 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
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 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
 19 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 11 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 42 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  2  0
 40 53  1  0
 53 54  1  0
  6 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 56 59  1  0
 59 60  1  0
 59 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 65 68  1  0
 68 69  1  0
 68 70  1  0
 70 71  1  0
 70 72  1  0
 72 73  1  0
 61  5  1  0
 72 63  1  0
 53  8  1  0
 34 14  1  0
 30 21  1  0
  1 74  1  0
  1 75  1  0
  1 76  1  0
  4 77  1  0
  5 78  1  1
  6 79  1  1
  8 80  1  1
  9 81  1  6
 10 82  1  0
 11 83  1  0
 12 84  1  0
 12 85  1  0
 14 86  1  6
 16 87  1  6
 17 88  1  0
 17 89  1  0
 18 90  1  0
 19 91  1  0
 21 92  1  6
 23 93  1  6
 24 94  1  0
 24 95  1  0
 25 96  1  0
 26 97  1  6
 27 98  1  0
 28 99  1  6
 29100  1  0
 30101  1  1
 31102  1  0
 32103  1  6
 33104  1  0
 34105  1  1
 35106  1  0
 37107  1  0
 37108  1  0
 37109  1  0
 40110  1  6
 42111  1  6
 43112  1  1
 44113  1  0
 45114  1  0
 45115  1  0
 46116  1  0
 47117  1  1
 48118  1  0
 49119  1  1
 50120  1  0
 51121  1  0
 53122  1  6
 54123  1  0
 56124  1  1
 57125  1  0
 57126  1  0
 58127  1  0
 59128  1  6
 60129  1  0
 61130  1  1
 63131  1  1
 65132  1  1
 66133  1  0
 66134  1  0
 67135  1  0
 68136  1  6
 69137  1  0
 70138  1  6
 71139  1  0
 72140  1  1
 73141  1  0
M  END
Download

PDB for HMDB0006628 (p-Lacto-N-hexaose)

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  O   UNK     0      31.106 -14.407   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      29.772 -16.717   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      35.107 -16.717   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      25.771 -14.407   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      39.108 -12.867   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      37.774 -15.177   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      43.109 -12.097   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      33.773 -19.027   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      33.773 -12.867   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      24.437 -16.717   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      25.771 -17.487   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      31.106 -17.487   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      43.109 -15.177   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      41.775  -9.787   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      23.104 -12.867   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      29.772 -19.797   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      20.436 -14.407   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      20.436 -17.487   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      45.776 -10.557   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      39.108  -9.787   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      45.776  -7.477   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      43.109  -5.937   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      33.773 -22.107   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      36.441 -17.487   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      21.770 -19.797   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      31.106 -12.867   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      40.442  -5.937   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      43.109 -16.717   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      37.774 -21.337   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      39.108 -19.027   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      37.774 -24.417   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0      28.438 -12.867   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0      40.442 -16.717   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      28.438 -14.407   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      27.105 -15.177   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      32.439 -15.177   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      29.772 -15.177   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      33.773 -14.407   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      27.105 -16.717   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      35.107 -15.177   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      32.439 -16.717   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      28.438 -17.487   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      33.773 -17.487   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      41.775 -12.867   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      40.442 -15.177   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      41.775 -14.407   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      39.108 -14.407   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      40.442 -12.097   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      36.441 -14.407   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      24.437 -15.177   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      23.104 -14.407   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      28.438 -19.027   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      21.770 -15.177   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      43.109 -10.557   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      21.770 -16.717   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      23.104 -17.487   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      44.443  -9.787   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      40.442 -10.557   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      35.107 -19.797   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      44.443  -8.247   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      43.109  -7.477   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      41.775  -8.247   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      29.772 -12.097   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      35.107 -21.337   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      36.441 -19.027   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      23.104 -19.027   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      40.442  -7.477   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      41.775 -17.487   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      36.441 -22.107   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      29.772 -10.557   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      37.774 -19.797   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      41.775 -19.027   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      36.441 -23.647   0.000  0.00  0.00           C+0
CONECT    1   36   37                                                       
CONECT    2   37   42                                                       
CONECT    3   40   43                                                       
CONECT    4   35   50                                                       
CONECT    5   47   48                                                       
CONECT    6   47   49                                                       
CONECT    7   44   54                                                       
CONECT    8   43   59                                                       
CONECT    9   38                                                            
CONECT   10   50   56                                                       
CONECT   11   39                                                            
CONECT   12   41                                                            
CONECT   13   46                                                            
CONECT   14   54   62                                                       
CONECT   15   51                                                            
CONECT   16   52                                                            
CONECT   17   53                                                            
CONECT   18   55                                                            
CONECT   19   57                                                            
CONECT   20   58                                                            
CONECT   21   60                                                            
CONECT   22   61                                                            
CONECT   23   64                                                            
CONECT   24   65                                                            
CONECT   25   66                                                            
CONECT   26   63                                                            
CONECT   27   67                                                            
CONECT   28   68                                                            
CONECT   29   69                                                            
CONECT   30   71                                                            
CONECT   31   73                                                            
CONECT   32   34   63                                                       
CONECT   33   45   68                                                       
CONECT   34   32   35   37                                                  
CONECT   35    4   34   39                                                  
CONECT   36    1   38   41                                                  
CONECT   37    1    2   34                                                  
CONECT   38    9   36   40                                                  
CONECT   39   11   35   42                                                  
CONECT   40    3   38   49                                                  
CONECT   41   12   36   43                                                  
CONECT   42    2   39   52                                                  
CONECT   43    3    8   41                                                  
CONECT   44    7   46   48                                                  
CONECT   45   33   46   47                                                  
CONECT   46   13   44   45                                                  
CONECT   47    5    6   45                                                  
CONECT   48    5   44   58                                                  
CONECT   49    6   40                                                       
CONECT   50    4   10   51                                                  
CONECT   51   15   50   53                                                  
CONECT   52   16   42                                                       
CONECT   53   17   51   55                                                  
CONECT   54    7   14   57                                                  
CONECT   55   18   53   56                                                  
CONECT   56   10   55   66                                                  
CONECT   57   19   54   60                                                  
CONECT   58   20   48                                                       
CONECT   59    8   64   65                                                  
CONECT   60   21   57   61                                                  
CONECT   61   22   60   62                                                  
CONECT   62   14   61   67                                                  
CONECT   63   26   32   70                                                  
CONECT   64   23   59   69                                                  
CONECT   65   24   59   71                                                  
CONECT   66   25   56                                                       
CONECT   67   27   62                                                       
CONECT   68   28   33   72                                                  
CONECT   69   29   64   73                                                  
CONECT   70   63                                                            
CONECT   71   30   65                                                       
CONECT   72   68                                                            
CONECT   73   31   69                                                       
MASTER        0    0    0    0    0    0    0    0   73    0  154    0
END
Download

3D PDB for HMDB0006628 (p-Lacto-N-hexaose)

COMPND    HMDB0006628
HETATM    1  C1  UNL     1      -3.898   1.996   5.804  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.710   2.148   4.353  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.839   2.921   3.919  1.00  0.00           O  
HETATM    4  N1  UNL     1      -4.532   1.403   3.441  1.00  0.00           N  
HETATM    5  C3  UNL     1      -4.377   1.519   2.028  1.00  0.00           C  
HETATM    6  C4  UNL     1      -4.359   0.213   1.284  1.00  0.00           C  
HETATM    7  O2  UNL     1      -3.105   0.048   0.783  1.00  0.00           O  
HETATM    8  C5  UNL     1      -2.498  -1.160   0.899  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.711  -1.569  -0.320  1.00  0.00           C  
HETATM   10  O3  UNL     1      -2.209  -0.863  -1.404  1.00  0.00           O  
HETATM   11  C7  UNL     1      -0.243  -1.349  -0.118  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.585  -1.502  -1.354  1.00  0.00           C  
HETATM   13  O4  UNL     1       1.875  -0.981  -1.146  1.00  0.00           O  
HETATM   14  C9  UNL     1       2.674  -0.991  -2.273  1.00  0.00           C  
HETATM   15  O5  UNL     1       3.796  -1.798  -2.101  1.00  0.00           O  
HETATM   16  C10 UNL     1       4.577  -1.796  -3.248  1.00  0.00           C  
HETATM   17  C11 UNL     1       5.565  -2.892  -3.231  1.00  0.00           C  
HETATM   18  O6  UNL     1       6.373  -2.790  -2.111  1.00  0.00           O  
HETATM   19  C12 UNL     1       5.211  -0.416  -3.344  1.00  0.00           C  
HETATM   20  O7  UNL     1       5.626  -0.023  -2.104  1.00  0.00           O  
HETATM   21  C13 UNL     1       6.904   0.439  -1.965  1.00  0.00           C  
HETATM   22  O8  UNL     1       7.606  -0.306  -0.988  1.00  0.00           O  
HETATM   23  C14 UNL     1       8.958  -0.101  -1.118  1.00  0.00           C  
HETATM   24  C15 UNL     1       9.604  -0.648   0.155  1.00  0.00           C  
HETATM   25  O9  UNL     1       9.107   0.027   1.286  1.00  0.00           O  
HETATM   26  C16 UNL     1       9.365   1.328  -1.287  1.00  0.00           C  
HETATM   27  O10 UNL     1      10.384   1.648  -0.360  1.00  0.00           O  
HETATM   28  C17 UNL     1       8.279   2.325  -1.151  1.00  0.00           C  
HETATM   29  O11 UNL     1       8.337   2.914   0.136  1.00  0.00           O  
HETATM   30  C18 UNL     1       6.890   1.831  -1.344  1.00  0.00           C  
HETATM   31  O12 UNL     1       6.119   2.658  -2.131  1.00  0.00           O  
HETATM   32  C19 UNL     1       3.976   0.454  -3.768  1.00  0.00           C  
HETATM   33  O13 UNL     1       4.337   1.643  -4.316  1.00  0.00           O  
HETATM   34  C20 UNL     1       3.070   0.470  -2.602  1.00  0.00           C  
HETATM   35  N2  UNL     1       1.828   1.160  -2.855  1.00  0.00           N  
HETATM   36  C21 UNL     1       1.217   1.994  -1.863  1.00  0.00           C  
HETATM   37  C22 UNL     1      -0.040   2.705  -2.096  1.00  0.00           C  
HETATM   38  O14 UNL     1       1.833   2.076  -0.776  1.00  0.00           O  
HETATM   39  O15 UNL     1       0.304  -1.998   0.938  1.00  0.00           O  
HETATM   40  C23 UNL     1      -0.680  -2.394   1.881  1.00  0.00           C  
HETATM   41  O16 UNL     1      -0.070  -2.945   2.971  1.00  0.00           O  
HETATM   42  C24 UNL     1      -0.265  -4.334   3.099  1.00  0.00           C  
HETATM   43  C25 UNL     1      -1.046  -4.582   4.343  1.00  0.00           C  
HETATM   44  O17 UNL     1      -2.308  -3.955   4.217  1.00  0.00           O  
HETATM   45  C26 UNL     1      -0.434  -3.975   5.591  1.00  0.00           C  
HETATM   46  O18 UNL     1       0.812  -4.456   5.896  1.00  0.00           O  
HETATM   47  C27 UNL     1       1.056  -4.994   3.036  1.00  0.00           C  
HETATM   48  O19 UNL     1       1.655  -4.659   1.797  1.00  0.00           O  
HETATM   49  C28 UNL     1       1.076  -6.492   3.092  1.00  0.00           C  
HETATM   50  O20 UNL     1       0.514  -7.030   4.247  1.00  0.00           O  
HETATM   51  C29 UNL     1       0.639  -7.180   1.871  1.00  0.00           C  
HETATM   52  O21 UNL     1       1.095  -6.864   0.796  1.00  0.00           O  
HETATM   53  C30 UNL     1      -1.491  -1.154   2.116  1.00  0.00           C  
HETATM   54  O22 UNL     1      -2.223  -1.114   3.267  1.00  0.00           O  
HETATM   55  O23 UNL     1      -5.263   0.291   0.174  1.00  0.00           O  
HETATM   56  C31 UNL     1      -6.572   0.395   0.686  1.00  0.00           C  
HETATM   57  C32 UNL     1      -7.522   0.379  -0.465  1.00  0.00           C  
HETATM   58  O24 UNL     1      -7.468  -0.762  -1.231  1.00  0.00           O  
HETATM   59  C33 UNL     1      -6.753   1.698   1.442  1.00  0.00           C  
HETATM   60  O25 UNL     1      -7.061   1.422   2.750  1.00  0.00           O  
HETATM   61  C34 UNL     1      -5.425   2.415   1.350  1.00  0.00           C  
HETATM   62  O26 UNL     1      -5.033   2.492   0.008  1.00  0.00           O  
HETATM   63  C35 UNL     1      -4.723   3.748  -0.449  1.00  0.00           C  
HETATM   64  O27 UNL     1      -5.776   4.143  -1.282  1.00  0.00           O  
HETATM   65  C36 UNL     1      -5.396   4.664  -2.489  1.00  0.00           C  
HETATM   66  C37 UNL     1      -6.654   5.077  -3.236  1.00  0.00           C  
HETATM   67  O28 UNL     1      -7.345   6.048  -2.508  1.00  0.00           O  
HETATM   68  C38 UNL     1      -4.744   3.547  -3.280  1.00  0.00           C  
HETATM   69  O29 UNL     1      -5.707   2.517  -3.326  1.00  0.00           O  
HETATM   70  C39 UNL     1      -3.502   3.139  -2.550  1.00  0.00           C  
HETATM   71  O30 UNL     1      -3.556   1.725  -2.461  1.00  0.00           O  
HETATM   72  C40 UNL     1      -3.415   3.675  -1.151  1.00  0.00           C  
HETATM   73  O31 UNL     1      -2.834   4.928  -1.187  1.00  0.00           O  
HETATM   74  H1  UNL     1      -3.030   1.425   6.199  1.00  0.00           H  
HETATM   75  H2  UNL     1      -3.940   3.010   6.258  1.00  0.00           H  
HETATM   76  H3  UNL     1      -4.825   1.461   6.084  1.00  0.00           H  
HETATM   77  H4  UNL     1      -5.224   0.775   3.846  1.00  0.00           H  
HETATM   78  H5  UNL     1      -3.417   2.091   1.832  1.00  0.00           H  
HETATM   79  H6  UNL     1      -4.764  -0.647   1.860  1.00  0.00           H  
HETATM   80  H7  UNL     1      -3.212  -1.911   1.250  1.00  0.00           H  
HETATM   81  H8  UNL     1      -1.889  -2.637  -0.510  1.00  0.00           H  
HETATM   82  H9  UNL     1      -2.574  -1.451  -2.114  1.00  0.00           H  
HETATM   83  H10 UNL     1      -0.156  -0.234   0.127  1.00  0.00           H  
HETATM   84  H11 UNL     1       0.108  -0.927  -2.166  1.00  0.00           H  
HETATM   85  H12 UNL     1       0.689  -2.572  -1.666  1.00  0.00           H  
HETATM   86  H13 UNL     1       2.089  -1.400  -3.111  1.00  0.00           H  
HETATM   87  H14 UNL     1       3.882  -1.919  -4.161  1.00  0.00           H  
HETATM   88  H15 UNL     1       6.247  -2.758  -4.120  1.00  0.00           H  
HETATM   89  H16 UNL     1       5.104  -3.898  -3.319  1.00  0.00           H  
HETATM   90  H17 UNL     1       5.852  -2.656  -1.259  1.00  0.00           H  
HETATM   91  H18 UNL     1       5.942  -0.376  -4.148  1.00  0.00           H  
HETATM   92  H19 UNL     1       7.447   0.475  -2.902  1.00  0.00           H  
HETATM   93  H20 UNL     1       9.316  -0.754  -1.945  1.00  0.00           H  
HETATM   94  H21 UNL     1       9.387  -1.723   0.282  1.00  0.00           H  
HETATM   95  H22 UNL     1      10.697  -0.483   0.145  1.00  0.00           H  
HETATM   96  H23 UNL     1       9.832   0.385   1.853  1.00  0.00           H  
HETATM   97  H24 UNL     1       9.839   1.434  -2.282  1.00  0.00           H  
HETATM   98  H25 UNL     1      10.286   2.621  -0.123  1.00  0.00           H  
HETATM   99  H26 UNL     1       8.425   3.192  -1.845  1.00  0.00           H  
HETATM  100  H27 UNL     1       7.827   3.738   0.201  1.00  0.00           H  
HETATM  101  H28 UNL     1       6.392   1.686  -0.333  1.00  0.00           H  
HETATM  102  H29 UNL     1       5.789   3.432  -1.622  1.00  0.00           H  
HETATM  103  H30 UNL     1       3.481  -0.182  -4.562  1.00  0.00           H  
HETATM  104  H31 UNL     1       4.839   1.486  -5.153  1.00  0.00           H  
HETATM  105  H32 UNL     1       3.523   0.868  -1.656  1.00  0.00           H  
HETATM  106  H33 UNL     1       1.355   1.063  -3.767  1.00  0.00           H  
HETATM  107  H34 UNL     1       0.078   3.511  -2.877  1.00  0.00           H  
HETATM  108  H35 UNL     1      -0.382   3.238  -1.171  1.00  0.00           H  
HETATM  109  H36 UNL     1      -0.841   1.996  -2.415  1.00  0.00           H  
HETATM  110  H37 UNL     1      -1.280  -3.156   1.334  1.00  0.00           H  
HETATM  111  H38 UNL     1      -0.883  -4.608   2.204  1.00  0.00           H  
HETATM  112  H39 UNL     1      -1.280  -5.631   4.565  1.00  0.00           H  
HETATM  113  H40 UNL     1      -2.858  -4.420   3.536  1.00  0.00           H  
HETATM  114  H41 UNL     1      -0.407  -2.868   5.391  1.00  0.00           H  
HETATM  115  H42 UNL     1      -1.162  -4.092   6.417  1.00  0.00           H  
HETATM  116  H43 UNL     1       0.693  -5.280   6.433  1.00  0.00           H  
HETATM  117  H44 UNL     1       1.768  -4.631   3.797  1.00  0.00           H  
HETATM  118  H45 UNL     1       0.908  -4.612   1.153  1.00  0.00           H  
HETATM  119  H46 UNL     1       2.180  -6.757   3.189  1.00  0.00           H  
HETATM  120  H47 UNL     1      -0.013  -7.854   4.051  1.00  0.00           H  
HETATM  121  H48 UNL     1      -0.098  -7.989   1.865  1.00  0.00           H  
HETATM  122  H49 UNL     1      -0.823  -0.260   2.017  1.00  0.00           H  
HETATM  123  H50 UNL     1      -1.876  -0.451   3.915  1.00  0.00           H  
HETATM  124  H51 UNL     1      -6.740  -0.483   1.312  1.00  0.00           H  
HETATM  125  H52 UNL     1      -8.552   0.465  -0.043  1.00  0.00           H  
HETATM  126  H53 UNL     1      -7.328   1.293  -1.094  1.00  0.00           H  
HETATM  127  H54 UNL     1      -8.086  -1.430  -0.837  1.00  0.00           H  
HETATM  128  H55 UNL     1      -7.578   2.306   1.005  1.00  0.00           H  
HETATM  129  H56 UNL     1      -7.390   2.193   3.259  1.00  0.00           H  
HETATM  130  H57 UNL     1      -5.484   3.361   1.873  1.00  0.00           H  
HETATM  131  H58 UNL     1      -4.757   4.459   0.393  1.00  0.00           H  
HETATM  132  H59 UNL     1      -4.702   5.546  -2.416  1.00  0.00           H  
HETATM  133  H60 UNL     1      -6.388   5.493  -4.221  1.00  0.00           H  
HETATM  134  H61 UNL     1      -7.277   4.189  -3.391  1.00  0.00           H  
HETATM  135  H62 UNL     1      -6.822   6.904  -2.531  1.00  0.00           H  
HETATM  136  H63 UNL     1      -4.489   3.815  -4.313  1.00  0.00           H  
HETATM  137  H64 UNL     1      -5.740   2.087  -4.235  1.00  0.00           H  
HETATM  138  H65 UNL     1      -2.624   3.390  -3.161  1.00  0.00           H  
HETATM  139  H66 UNL     1      -4.476   1.436  -2.226  1.00  0.00           H  
HETATM  140  H67 UNL     1      -2.707   3.010  -0.580  1.00  0.00           H  
HETATM  141  H68 UNL     1      -2.361   5.066  -2.041  1.00  0.00           H  
CONECT    1    2   74   75   76
CONECT    2    3    3    4
CONECT    4    5   77
CONECT    5    6   61   78
CONECT    6    7   55   79
CONECT    7    8
CONECT    8    9   53   80
CONECT    9   10   11   81
CONECT   10   82
CONECT   11   12   39   83
CONECT   12   13   84   85
CONECT   13   14
CONECT   14   15   34   86
CONECT   15   16
CONECT   16   17   19   87
CONECT   17   18   88   89
CONECT   18   90
CONECT   19   20   32   91
CONECT   20   21
CONECT   21   22   30   92
CONECT   22   23
CONECT   23   24   26   93
CONECT   24   25   94   95
CONECT   25   96
CONECT   26   27   28   97
CONECT   27   98
CONECT   28   29   30   99
CONECT   29  100
CONECT   30   31  101
CONECT   31  102
CONECT   32   33   34  103
CONECT   33  104
CONECT   34   35  105
CONECT   35   36  106
CONECT   36   37   38   38
CONECT   37  107  108  109
CONECT   39   40
CONECT   40   41   53  110
CONECT   41   42
CONECT   42   43   47  111
CONECT   43   44   45  112
CONECT   44  113
CONECT   45   46  114  115
CONECT   46  116
CONECT   47   48   49  117
CONECT   48  118
CONECT   49   50   51  119
CONECT   50  120
CONECT   51   52   52  121
CONECT   53   54  122
CONECT   54  123
CONECT   55   56
CONECT   56   57   59  124
CONECT   57   58  125  126
CONECT   58  127
CONECT   59   60   61  128
CONECT   60  129
CONECT   61   62  130
CONECT   62   63
CONECT   63   64   72  131
CONECT   64   65
CONECT   65   66   68  132
CONECT   66   67  133  134
CONECT   67  135
CONECT   68   69   70  136
CONECT   69  137
CONECT   70   71   72  138
CONECT   71  139
CONECT   72   73  140
CONECT   73  141
END
Download

SMILES for HMDB0006628 (p-Lacto-N-hexaose)

CC(=O)N[C@@H]1[C@@H](O)C(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OCC1O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H]1O
Download

INCHI for HMDB0006628 (p-Lacto-N-hexaose)

InChI=1S/C40H68N2O31/c1-10(49)41-19-26(58)33(71-38-29(61)27(59)22(54)14(5-45)66-38)17(8-48)68-36(19)64-9-18-25(57)35(31(63)40(69-18)70-32(13(52)4-44)21(53)12(51)3-43)73-37-20(42-11(2)50)34(24(56)16(7-47)65-37)72-39-30(62)28(60)23(55)15(6-46)67-39/h3,12-40,44-48,51-63H,4-9H2,1-2H3,(H,41,49)(H,42,50)/t12-,13+,14+,15+,16+,17+,18?,19+,20+,21+,22-,23-,24+,25-,26+,27-,28-,29+,30+,31+,32+,33?,34+,35-,36+,37-,38-,39-,40-/m0/s1
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
lacto-N-HexaoseHMDB
O-beta-D-Galactopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->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-beta-delta-Galactopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->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
Para-lacto-N-hexaoseHMDB
PLNHHMDB
N-[(2S,3R,4R,5S,6R)-2-{[(3S,4S,5R,6S)-3,5-dihydroxy-2-({[(2R,3R,4R,6R)-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]ethanimidateGenerator, HMDB
Chemical FormulaC40H68N2O31
Average Molecular Weight1072.9627
Monoisotopic Molecular Weight1072.380603468
IUPAC NameN-[(2R,3R,4R,6R)-2-{[(3S,4S,5R,6S)-4-{[(2S,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-2-yl]methoxy}-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide
Traditional NameN-[(2R,3R,4R,6R)-2-{[(3S,4S,5R,6S)-4-{[(2S,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-2-yl]methoxy}-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide
CAS Registry Number64331-48-2
SMILES
CC(=O)N[C@@H]1[C@@H](O)C(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OCC1O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H]1O
InChI Identifier
InChI=1S/C40H68N2O31/c1-10(49)41-19-26(58)33(71-38-29(61)27(59)22(54)14(5-45)66-38)17(8-48)68-36(19)64-9-18-25(57)35(31(63)40(69-18)70-32(13(52)4-44)21(53)12(51)3-43)73-37-20(42-11(2)50)34(24(56)16(7-47)65-37)72-39-30(62)28(60)23(55)15(6-46)67-39/h3,12-40,44-48,51-63H,4-9H2,1-2H3,(H,41,49)(H,42,50)/t12-,13+,14+,15+,16+,17+,18?,19+,20+,21+,22-,23-,24+,25-,26+,27-,28-,29+,30+,31+,32+,33?,34+,35-,36+,37-,38-,39-,40-/m0/s1
InChI KeyZDZMLVPSYYRJNI-CYQYEHMMSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentOligosaccharides
Alternative Parents
Substituents
  • Oligosaccharide
  • Fatty acyl glycoside
  • N-acyl-alpha-hexosamine
  • Alkyl glycoside
  • Glycosyl compound
  • O-glycosyl compound
  • Beta-hydroxy aldehyde
  • Fatty acyl
  • Oxane
  • Acetamide
  • Alpha-hydroxyaldehyde
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Acetal
  • Carboxylic acid derivative
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Aldehyde
  • Primary alcohol
  • Organic nitrogen compound
  • Organonitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility99.1 g/LALOGPS
logP-2.4ALOGPS
logP-13ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)11.31ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count31ChemAxon
Hydrogen Donor Count20ChemAxon
Polar Surface Area531.71 ŲChemAxon
Rotatable Bond Count22ChemAxon
Refractivity221.61 m³·mol⁻¹ChemAxon
Polarizability101.57 ųChemAxon
Number of Rings5ChemAxon
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]+285.78630932474
DeepCCS[M-H]-284.13330932474
DeepCCS[M-2H]-318.16830932474
DeepCCS[M+Na]+291.94330932474
AllCCS[M+H]+286.132859911
AllCCS[M+H-H2O]+286.932859911
AllCCS[M+NH4]+285.332859911
AllCCS[M+Na]+285.132859911
AllCCS[M-H]-347.132859911
AllCCS[M+Na-2H]-352.632859911
AllCCS[M+HCOO]-358.632859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Lacto-N-hexaose 10V, Positive-QTOFsplash10-06r6-9300000182-abe0dfa2aa2689ed32e42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Lacto-N-hexaose 20V, Positive-QTOFsplash10-000x-3510021491-f1c0f2d55aa7526f78b72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Lacto-N-hexaose 40V, Positive-QTOFsplash10-001m-7610010692-bcb7447acc5ca96159a42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Lacto-N-hexaose 10V, Negative-QTOFsplash10-0fba-9121001510-09bf835aeff9ea983a602017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Lacto-N-hexaose 20V, Negative-QTOFsplash10-0fb9-9301102222-7177b5c41536642bbd1b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Lacto-N-hexaose 40V, Negative-QTOFsplash10-056r-4511098401-b5d8bab46008bf5345f62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Lacto-N-hexaose 10V, Positive-QTOFsplash10-0017-8501000293-44605430e94eb4038c752021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Lacto-N-hexaose 20V, Positive-QTOFsplash10-01qa-4910000322-201ef3044ad6309409c72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Lacto-N-hexaose 40V, Positive-QTOFsplash10-0002-8700020669-a455e8620951c1804cdf2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Lacto-N-hexaose 10V, Negative-QTOFsplash10-00di-9000000002-21d3687f48302cdef61a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Lacto-N-hexaose 20V, Negative-QTOFsplash10-0ac1-9100000018-41d814b422430885705b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Lacto-N-hexaose 40V, Negative-QTOFsplash10-05i3-9600000011-6589f9d3295082c897ba2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022953
KNApSAcK IDNot Available
Chemspider ID17216186
KEGG Compound IDG02993
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22833594
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceEndo, Tetsuo; Koizumi, Satoshi. Preparation of Helicobacter pylori b-1,3-galactose transferase and the uses of the enzyme for galactose containing carbohydrate biosynthesis. PCT Int. Appl. (2002), 41 pp. CODEN: PIXXD2 WO 2002088364 A1 20021107 CAN 137:365555 AN 2002:849831
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Dua VK, Goso K, Dube VE, Bush CA: Characterization of lacto-N-hexaose and two fucosylated derivatives from human milk by high-performance liquid chromatography and proton NMR spectroscopy. J Chromatogr. 1985 Jun 28;328:259-69. [PubMed:3839799 ]
  2. Yamashita K, Tachibana Y, Kobata A: Oligosaccharides of human milk. Structural studies of two new octasaccharides, difucosyl derivatives of para-lacto-N-hexaose and para-lacto-N-neohexaose. J Biol Chem. 1977 Aug 10;252(15):5408-11. [PubMed:885859 ]
  3. Kobata A, Ginsburg V: Oligosaccharides of human milk. 3. Isolation and characterization of a new hexasaccharide, lacto-N-hexaose. J Biol Chem. 1972 Mar 10;247(5):1525-9. [PubMed:5012321 ]
  4. Yamashita K, Tachibana Y, Kobata A: Oligosaccharides of human milk: structures of three lacto-N-hexaose derivatives with H-haptenic structure. Arch Biochem Biophys. 1977 Aug;182(2):546-55. [PubMed:900949 ]