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Showing metabocard for Lactosyl Ceramides Bovine (buttermilk) (HMDB0246683)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:42:03 UTC
Update Date2021-09-26 22:55:55 UTC
HMDB IDHMDB0246683
Secondary Accession NumbersNone
Metabolite Identification
Common NameLactosyl Ceramides Bovine (buttermilk)
DescriptionLactosyl Ceramides Bovine (buttermilk) belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review very few articles have been published on Lactosyl Ceramides Bovine (buttermilk). This compound has been identified in human blood as reported by (PMID: 31557052 ). Lactosyl ceramides bovine (buttermilk) is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Lactosyl Ceramides Bovine (buttermilk) is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0246683 (Lactosyl Ceramides Bovine (buttermilk))

  Mrv1652309112101422D          

 67 68  0  0  0  0            999 V2000
   -0.6521    9.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1518    8.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183    9.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0810    9.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8848    9.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4475   10.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2514   10.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8141   10.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6179   10.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1806   11.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9844   10.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5471   11.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3510   11.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9137   11.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7175   11.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2802   12.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0840   12.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6467   12.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4506   12.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3798   13.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1836   13.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4152    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0487    9.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0246683 (Lactosyl Ceramides Bovine (buttermilk))

HMDB0246683
     RDKit          3D
Lactosyl Ceramides Bovine (buttermilk)
168169  0  0  0  0  0  0  0  0999 V2000
   -4.5205   -1.2322    3.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875   -1.9303    2.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8484   -1.1833    1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0294   -1.8316    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2164   -1.0416   -1.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4124   -1.6027   -2.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6152   -0.7518   -3.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213   -1.2877   -4.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3652   -1.4564   -4.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5580   -0.3568   -4.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2730    2.4401   -0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6551    0.7318    3.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9678    1.2245   -8.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3424    1.4335   -8.1918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9105    4.4705   -5.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2222    4.3715   -3.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8204    5.6576   -3.5794 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6002   -1.4313    3.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9345   -0.0013   -0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7213   -0.9584   -3.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5433    0.2992   -3.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0772   -0.6509   -5.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2685   -2.3031   -4.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2164   -2.2897   -3.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0223   -2.0031   -5.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0246683 (Lactosyl Ceramides Bovine (buttermilk))

  Mrv1652309112101422D          

 67 68  0  0  0  0            999 V2000
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 22 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 45 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 48 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 54 59  1  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
 57 62  1  0  0  0  0
 56 63  1  0  0  0  0
 55 64  1  0  0  0  0
 47 65  1  0  0  0  0
 46 66  1  0  0  0  0
 39 67  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246683

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC(CCC=CCCCCCCCCCCCC)C(O)C(=O)NCOC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C53H101NO13/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-41(36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2)44(57)51(63)54-40-64-52-49(62)47(60)50(43(39-56)66-52)67-53-48(61)46(59)45(58)42(38-55)65-53/h30,32,41-50,52-53,55-62H,3-29,31,33-40H2,1-2H3,(H,54,63)

> <INCHI_KEY>
DAMLYUHJAAMPKB-UHFFFAOYSA-N

> <FORMULA>
C53H101NO13

> <MOLECULAR_WEIGHT>
960.385

> <EXACT_MASS>
959.727292316

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
168

> <JCHEM_AVERAGE_POLARIZABILITY>
119.14800680877966

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-({[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3-(hexadec-3-en-1-yl)-2-hydroxytetracosanamide

> <ALOGPS_LOGP>
7.65

> <JCHEM_LOGP>
10.908708412666668

> <ALOGPS_LOGS>
-5.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.086205902207796

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.556998598932063

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9813786650374574

> <JCHEM_POLAR_SURFACE_AREA>
227.85999999999999

> <JCHEM_REFRACTIVITY>
262.63430000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-({[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3-(hexadec-3-en-1-yl)-2-hydroxytetracosanamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0246683 (Lactosyl Ceramides Bovine (buttermilk))

HMDB0246683
     RDKit          3D
Lactosyl Ceramides Bovine (buttermilk)
168169  0  0  0  0  0  0  0  0999 V2000
   -4.5205   -1.2322    3.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875   -1.9303    2.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8484   -1.1833    1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0294   -1.8316    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2164   -1.0416   -1.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4124   -1.6027   -2.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6152   -0.7518   -3.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213   -1.2877   -4.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3652   -1.4564   -4.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5580   -0.3568   -4.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157    0.4767   -3.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5530    1.5207   -3.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3995    2.3530   -1.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730    2.4401   -0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462    3.3049    0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1303    2.5034    1.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184    1.4247    1.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6551    0.7318    3.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307   -0.4281    3.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8343   -1.5296    2.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2520   -1.9967    2.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579   -3.0814    1.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7519   -4.3672    1.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1035   -5.4510    0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5182   -5.8253    0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2984   -6.3175    1.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5028   -5.3823    2.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3215   -5.9797    3.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3485   -4.8297    4.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0885   -5.1547    6.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0310   -3.9481    7.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6114   -3.5972    7.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6240   -2.4097    8.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1813   -2.0990    8.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0101   -0.9509    9.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5126   -0.7566    9.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511    0.3760   10.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2715    0.4618   11.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2479    1.9437    2.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0958    2.6530    3.4766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9676    2.7014    1.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3085    3.9027    1.6060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721    2.3198   -0.0271 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1072    3.2306   -0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3896    2.7790   -2.1211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057    3.7583   -2.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3338    3.3570   -3.2645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4875    2.8060   -4.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7954    3.3934   -5.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8421    3.0539   -4.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4417    3.0455   -5.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9858    3.0895   -6.7835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2430    2.3600   -7.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6638    3.2056   -8.6504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6826    2.4900   -9.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8650    3.5256  -10.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6834    4.2201  -10.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3210    1.4905  -10.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3494    2.0266  -11.5085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6790    1.0360   -9.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7983   -0.3261  -10.0747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9678    1.2245   -8.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3424    1.4335   -8.1918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9105    4.4705   -5.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9934    4.8482   -6.2274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2222    4.3715   -3.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8204    5.6576   -3.5794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3442   -0.1361    3.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1933   -1.5569    4.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6002   -1.4313    3.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0270   -2.9645    2.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6281   -1.9519    2.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5347   -0.1190    1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9138   -1.2040    0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4482   -2.8580   -0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9702   -1.9004    0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3095   -1.1194   -1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9345   -0.0013   -0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7494   -2.6605   -2.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3504   -1.5847   -2.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7213   -0.9584   -3.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5433    0.2992   -3.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0772   -0.6509   -5.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2685   -2.3031   -4.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2164   -2.2897   -3.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0223   -2.0031   -5.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477   -0.6673   -4.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4134    0.3836   -5.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5756   -0.1653   -2.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5365    1.0009   -3.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5469    1.0428   -3.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4689    2.1094   -3.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145    2.9575   -1.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2269    1.8981   -0.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0496    3.7841    0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7864    4.1294    0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1754    2.0501    1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1668    3.2097    2.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0582    0.7307    1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5311    1.5304    3.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7102    0.5165    3.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1686   -0.1779    3.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3555   -0.9099    4.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4337   -1.1885    1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1736   -2.3313    2.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7795   -2.1642    3.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7914   -1.0887    1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5268   -3.2450    1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1091   -2.6684    0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6398   -4.1104    1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5899   -4.6500    2.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7584   -5.0709   -0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4488   -6.3540    0.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5545   -6.6466   -0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0519   -4.9679   -0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8287   -7.2812    1.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -6.6806    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2134   -4.5740    2.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6269   -4.9456    3.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465   -6.0904    3.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8406   -6.8644    4.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7534   -3.9144    4.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2736   -4.5950    5.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1839   -5.2166    5.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7560   -6.0671    6.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6651   -4.1064    8.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4716   -3.0615    6.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0492   -4.4465    7.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1232   -3.1865    6.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0450   -1.5156    7.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735   -2.6078    9.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5993   -1.8630    7.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641   -2.9841    9.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5564   -1.0960   10.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4144    0.0043    9.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1474   -1.7268   10.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287   -0.5846    8.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552    0.2157   11.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    1.3119   10.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4490    1.0196   12.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6102   -0.5984   11.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7399    0.9231   10.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8494    1.0093    2.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4018    3.5837    3.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1295    1.3718   -0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502    4.2440   -0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1092    3.3847   -0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2644    4.6018   -2.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6668    1.7043   -4.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9242    3.1430   -6.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6595    4.5145   -5.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1596    2.1395   -4.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5399    2.4131   -5.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3786    1.9320   -7.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939    1.9616   -8.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5233    4.2760   -9.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0255    3.0909  -10.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0260    4.7792  -11.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249    0.6019  -10.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5513    1.7598  -12.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4370    1.5306  -10.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6873   -0.8300   -9.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7563    0.2707   -7.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6835    1.0867   -7.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7314    5.1963   -5.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4124    5.4192   -6.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3052    3.7623   -4.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3306    6.3643   -4.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
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M  END
Download

PDB for HMDB0246683 (Lactosyl Ceramides Bovine (buttermilk))

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.217  16.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.283  16.584   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  17.710   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.834  17.363   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.885  18.490   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.385  18.143   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.435  19.269   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.936  18.923   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.986  20.049   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.487  19.703   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.537  20.829   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.038  20.482   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.088  21.608   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.588  21.262   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.639  22.388   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.139  22.042   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.190  23.168   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.690  22.821   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.741  23.947   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      23.241  23.601   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.291  24.727   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.792  24.381   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.842  25.507   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      28.343  25.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      29.393  26.287   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      30.894  25.940   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      31.944  27.066   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      31.494  28.539   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      32.544  29.665   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      32.094  31.138   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      33.144  32.264   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      32.694  33.737   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      33.745  34.863   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      33.294  36.336   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      34.345  37.462   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      33.895  38.935   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      34.945  40.061   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      34.495  41.534   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      26.242  22.908   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      25.192  21.782   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      23.691  22.128   0.000  0.00  0.00           O+0
HETATM   42  N   UNK     0      25.642  20.309   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      24.592  19.183   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      25.042  17.710   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      23.991  16.584   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      24.441  15.111   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      23.391  13.985   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      21.891  14.331   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      21.440  15.804   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      22.491  16.930   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      19.940  16.151   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      19.490  17.623   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      20.840  13.205   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      19.340  13.552   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      18.289  12.425   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      16.789  12.772   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      16.339  14.245   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      17.389  15.371   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      18.890  15.024   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      16.939  16.844   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      17.989  17.970   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      14.838  14.591   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      15.739  11.646   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      18.740  10.953   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      23.841  12.512   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      25.942  14.765   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      27.743  22.561   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   39                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   22   40   67                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47   66                                                  
CONECT   47   46   48   65                                                  
CONECT   48   47   49   53                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49   45                                                       
CONECT   51   49   52                                                       
CONECT   52   51                                                            
CONECT   53   48   54                                                       
CONECT   54   53   55   59                                                  
CONECT   55   54   56   64                                                  
CONECT   56   55   57   63                                                  
CONECT   57   56   58   62                                                  
CONECT   58   57   59   60                                                  
CONECT   59   58   54                                                       
CONECT   60   58   61                                                       
CONECT   61   60                                                            
CONECT   62   57                                                            
CONECT   63   56                                                            
CONECT   64   55                                                            
CONECT   65   47                                                            
CONECT   66   46                                                            
CONECT   67   39                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  136    0
END
Download

3D PDB for HMDB0246683 (Lactosyl Ceramides Bovine (buttermilk))

COMPND    HMDB0246683
HETATM    1  C1  UNL     1      -4.520  -1.232   3.559  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.688  -1.930   2.475  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.848  -1.183   1.190  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.029  -1.832   0.096  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.216  -1.042  -1.179  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.412  -1.603  -2.314  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.615  -0.752  -3.554  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.821  -1.288  -4.693  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.365  -1.456  -4.553  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.558  -0.357  -4.342  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.416   0.477  -3.112  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.553   1.521  -3.039  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.399   2.353  -1.822  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.273   2.440  -0.851  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.046   3.305   0.368  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.130   2.503   1.612  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.118   1.425   1.836  1.00  0.00           C  
HETATM   18  C18 UNL     1       1.655   0.732   3.145  1.00  0.00           C  
HETATM   19  C19 UNL     1       0.831  -0.428   3.539  1.00  0.00           C  
HETATM   20  C20 UNL     1       0.834  -1.530   2.473  1.00  0.00           C  
HETATM   21  C21 UNL     1       2.252  -1.997   2.258  1.00  0.00           C  
HETATM   22  C22 UNL     1       2.458  -3.081   1.278  1.00  0.00           C  
HETATM   23  C23 UNL     1       1.752  -4.367   1.573  1.00  0.00           C  
HETATM   24  C24 UNL     1       2.104  -5.451   0.600  1.00  0.00           C  
HETATM   25  C25 UNL     1       3.518  -5.825   0.447  1.00  0.00           C  
HETATM   26  C26 UNL     1       4.298  -6.317   1.611  1.00  0.00           C  
HETATM   27  C27 UNL     1       4.503  -5.382   2.737  1.00  0.00           C  
HETATM   28  C28 UNL     1       5.321  -5.980   3.903  1.00  0.00           C  
HETATM   29  C29 UNL     1       5.348  -4.830   4.930  1.00  0.00           C  
HETATM   30  C30 UNL     1       6.089  -5.155   6.171  1.00  0.00           C  
HETATM   31  C31 UNL     1       6.031  -3.948   7.108  1.00  0.00           C  
HETATM   32  C32 UNL     1       4.611  -3.597   7.468  1.00  0.00           C  
HETATM   33  C33 UNL     1       4.624  -2.410   8.426  1.00  0.00           C  
HETATM   34  C34 UNL     1       3.181  -2.099   8.765  1.00  0.00           C  
HETATM   35  C35 UNL     1       3.010  -0.951   9.712  1.00  0.00           C  
HETATM   36  C36 UNL     1       1.513  -0.757   9.978  1.00  0.00           C  
HETATM   37  C37 UNL     1       1.251   0.376  10.921  1.00  0.00           C  
HETATM   38  C38 UNL     1      -0.272   0.462  11.108  1.00  0.00           C  
HETATM   39  C39 UNL     1      -0.248   1.944   2.256  1.00  0.00           C  
HETATM   40  O1  UNL     1      -0.096   2.653   3.477  1.00  0.00           O  
HETATM   41  C40 UNL     1      -0.968   2.701   1.274  1.00  0.00           C  
HETATM   42  O2  UNL     1      -1.309   3.903   1.606  1.00  0.00           O  
HETATM   43  N1  UNL     1      -1.372   2.320  -0.027  1.00  0.00           N  
HETATM   44  C41 UNL     1      -2.107   3.231  -0.847  1.00  0.00           C  
HETATM   45  O3  UNL     1      -2.390   2.779  -2.121  1.00  0.00           O  
HETATM   46  C42 UNL     1      -3.106   3.758  -2.855  1.00  0.00           C  
HETATM   47  O4  UNL     1      -4.334   3.357  -3.265  1.00  0.00           O  
HETATM   48  C43 UNL     1      -4.488   2.806  -4.494  1.00  0.00           C  
HETATM   49  C44 UNL     1      -5.795   3.393  -5.064  1.00  0.00           C  
HETATM   50  O5  UNL     1      -6.842   3.054  -4.235  1.00  0.00           O  
HETATM   51  C45 UNL     1      -3.442   3.045  -5.511  1.00  0.00           C  
HETATM   52  O6  UNL     1      -3.986   3.089  -6.783  1.00  0.00           O  
HETATM   53  C46 UNL     1      -3.243   2.360  -7.708  1.00  0.00           C  
HETATM   54  O7  UNL     1      -2.664   3.206  -8.650  1.00  0.00           O  
HETATM   55  C47 UNL     1      -1.683   2.490  -9.314  1.00  0.00           C  
HETATM   56  C48 UNL     1      -0.865   3.526 -10.080  1.00  0.00           C  
HETATM   57  O8  UNL     1      -1.683   4.220 -10.983  1.00  0.00           O  
HETATM   58  C49 UNL     1      -2.321   1.490 -10.217  1.00  0.00           C  
HETATM   59  O9  UNL     1      -2.349   2.027 -11.508  1.00  0.00           O  
HETATM   60  C50 UNL     1      -3.679   1.036  -9.793  1.00  0.00           C  
HETATM   61  O10 UNL     1      -3.798  -0.326 -10.075  1.00  0.00           O  
HETATM   62  C51 UNL     1      -3.968   1.224  -8.331  1.00  0.00           C  
HETATM   63  O11 UNL     1      -5.342   1.434  -8.192  1.00  0.00           O  
HETATM   64  C52 UNL     1      -2.911   4.471  -5.256  1.00  0.00           C  
HETATM   65  O12 UNL     1      -1.993   4.848  -6.227  1.00  0.00           O  
HETATM   66  C53 UNL     1      -2.222   4.372  -3.913  1.00  0.00           C  
HETATM   67  O13 UNL     1      -1.820   5.658  -3.579  1.00  0.00           O  
HETATM   68  H1  UNL     1      -4.344  -0.136   3.467  1.00  0.00           H  
HETATM   69  H2  UNL     1      -4.193  -1.557   4.557  1.00  0.00           H  
HETATM   70  H3  UNL     1      -5.600  -1.431   3.414  1.00  0.00           H  
HETATM   71  H4  UNL     1      -4.027  -2.965   2.395  1.00  0.00           H  
HETATM   72  H5  UNL     1      -2.628  -1.952   2.825  1.00  0.00           H  
HETATM   73  H6  UNL     1      -3.535  -0.119   1.359  1.00  0.00           H  
HETATM   74  H7  UNL     1      -4.914  -1.204   0.914  1.00  0.00           H  
HETATM   75  H8  UNL     1      -3.448  -2.858  -0.041  1.00  0.00           H  
HETATM   76  H9  UNL     1      -1.970  -1.900   0.357  1.00  0.00           H  
HETATM   77  H10 UNL     1      -4.309  -1.119  -1.416  1.00  0.00           H  
HETATM   78  H11 UNL     1      -2.935  -0.001  -0.987  1.00  0.00           H  
HETATM   79  H12 UNL     1      -2.749  -2.660  -2.534  1.00  0.00           H  
HETATM   80  H13 UNL     1      -1.350  -1.585  -2.063  1.00  0.00           H  
HETATM   81  H14 UNL     1      -3.721  -0.958  -3.878  1.00  0.00           H  
HETATM   82  H15 UNL     1      -2.543   0.299  -3.332  1.00  0.00           H  
HETATM   83  H16 UNL     1      -2.077  -0.651  -5.615  1.00  0.00           H  
HETATM   84  H17 UNL     1      -2.269  -2.303  -4.940  1.00  0.00           H  
HETATM   85  H18 UNL     1      -0.216  -2.290  -3.764  1.00  0.00           H  
HETATM   86  H19 UNL     1       0.022  -2.003  -5.507  1.00  0.00           H  
HETATM   87  H20 UNL     1       1.648  -0.667  -4.424  1.00  0.00           H  
HETATM   88  H21 UNL     1       0.413   0.384  -5.206  1.00  0.00           H  
HETATM   89  H22 UNL     1       0.576  -0.165  -2.225  1.00  0.00           H  
HETATM   90  H23 UNL     1      -0.536   1.001  -3.136  1.00  0.00           H  
HETATM   91  H24 UNL     1       2.547   1.043  -3.030  1.00  0.00           H  
HETATM   92  H25 UNL     1       1.469   2.109  -3.970  1.00  0.00           H  
HETATM   93  H26 UNL     1       0.515   2.958  -1.755  1.00  0.00           H  
HETATM   94  H27 UNL     1       3.227   1.898  -0.844  1.00  0.00           H  
HETATM   95  H28 UNL     1       1.050   3.784   0.308  1.00  0.00           H  
HETATM   96  H29 UNL     1       2.786   4.129   0.394  1.00  0.00           H  
HETATM   97  H30 UNL     1       3.175   2.050   1.619  1.00  0.00           H  
HETATM   98  H31 UNL     1       2.167   3.210   2.499  1.00  0.00           H  
HETATM   99  H32 UNL     1       1.058   0.731   1.061  1.00  0.00           H  
HETATM  100  H33 UNL     1       1.531   1.530   3.901  1.00  0.00           H  
HETATM  101  H34 UNL     1       2.710   0.516   3.058  1.00  0.00           H  
HETATM  102  H35 UNL     1      -0.169  -0.178   3.906  1.00  0.00           H  
HETATM  103  H36 UNL     1       1.355  -0.910   4.414  1.00  0.00           H  
HETATM  104  H37 UNL     1       0.434  -1.188   1.520  1.00  0.00           H  
HETATM  105  H38 UNL     1       0.174  -2.331   2.862  1.00  0.00           H  
HETATM  106  H39 UNL     1       2.779  -2.164   3.233  1.00  0.00           H  
HETATM  107  H40 UNL     1       2.791  -1.089   1.843  1.00  0.00           H  
HETATM  108  H41 UNL     1       3.527  -3.245   1.142  1.00  0.00           H  
HETATM  109  H42 UNL     1       2.109  -2.668   0.274  1.00  0.00           H  
HETATM  110  H43 UNL     1       0.640  -4.110   1.247  1.00  0.00           H  
HETATM  111  H44 UNL     1       1.590  -4.650   2.598  1.00  0.00           H  
HETATM  112  H45 UNL     1       1.758  -5.071  -0.418  1.00  0.00           H  
HETATM  113  H46 UNL     1       1.449  -6.354   0.746  1.00  0.00           H  
HETATM  114  H47 UNL     1       3.554  -6.647  -0.340  1.00  0.00           H  
HETATM  115  H48 UNL     1       4.052  -4.968  -0.067  1.00  0.00           H  
HETATM  116  H49 UNL     1       3.829  -7.281   1.978  1.00  0.00           H  
HETATM  117  H50 UNL     1       5.321  -6.681   1.262  1.00  0.00           H  
HETATM  118  H51 UNL     1       5.213  -4.574   2.345  1.00  0.00           H  
HETATM  119  H52 UNL     1       3.627  -4.946   3.188  1.00  0.00           H  
HETATM  120  H53 UNL     1       6.347  -6.090   3.528  1.00  0.00           H  
HETATM  121  H54 UNL     1       4.841  -6.864   4.312  1.00  0.00           H  
HETATM  122  H55 UNL     1       5.753  -3.914   4.462  1.00  0.00           H  
HETATM  123  H56 UNL     1       4.274  -4.595   5.200  1.00  0.00           H  
HETATM  124  H57 UNL     1       7.184  -5.217   5.889  1.00  0.00           H  
HETATM  125  H58 UNL     1       5.756  -6.067   6.668  1.00  0.00           H  
HETATM  126  H59 UNL     1       6.665  -4.106   8.005  1.00  0.00           H  
HETATM  127  H60 UNL     1       6.472  -3.061   6.592  1.00  0.00           H  
HETATM  128  H61 UNL     1       4.049  -4.446   7.888  1.00  0.00           H  
HETATM  129  H62 UNL     1       4.123  -3.187   6.543  1.00  0.00           H  
HETATM  130  H63 UNL     1       5.045  -1.516   7.954  1.00  0.00           H  
HETATM  131  H64 UNL     1       5.174  -2.608   9.350  1.00  0.00           H  
HETATM  132  H65 UNL     1       2.599  -1.863   7.828  1.00  0.00           H  
HETATM  133  H66 UNL     1       2.664  -2.984   9.216  1.00  0.00           H  
HETATM  134  H67 UNL     1       3.556  -1.096  10.664  1.00  0.00           H  
HETATM  135  H68 UNL     1       3.414   0.004   9.276  1.00  0.00           H  
HETATM  136  H69 UNL     1       1.147  -1.727  10.342  1.00  0.00           H  
HETATM  137  H70 UNL     1       1.029  -0.585   8.982  1.00  0.00           H  
HETATM  138  H71 UNL     1       1.755   0.216  11.891  1.00  0.00           H  
HETATM  139  H72 UNL     1       1.650   1.312  10.479  1.00  0.00           H  
HETATM  140  H73 UNL     1      -0.449   1.020  12.035  1.00  0.00           H  
HETATM  141  H74 UNL     1      -0.610  -0.598  11.218  1.00  0.00           H  
HETATM  142  H75 UNL     1      -0.740   0.923  10.217  1.00  0.00           H  
HETATM  143  H76 UNL     1      -0.849   1.009   2.490  1.00  0.00           H  
HETATM  144  H77 UNL     1      -0.402   3.584   3.384  1.00  0.00           H  
HETATM  145  H78 UNL     1      -1.130   1.372  -0.394  1.00  0.00           H  
HETATM  146  H79 UNL     1      -1.650   4.244  -0.859  1.00  0.00           H  
HETATM  147  H80 UNL     1      -3.109   3.385  -0.347  1.00  0.00           H  
HETATM  148  H81 UNL     1      -3.264   4.602  -2.110  1.00  0.00           H  
HETATM  149  H82 UNL     1      -4.667   1.704  -4.422  1.00  0.00           H  
HETATM  150  H83 UNL     1      -5.924   3.143  -6.123  1.00  0.00           H  
HETATM  151  H84 UNL     1      -5.659   4.515  -5.031  1.00  0.00           H  
HETATM  152  H85 UNL     1      -7.160   2.140  -4.475  1.00  0.00           H  
HETATM  153  H86 UNL     1      -2.540   2.413  -5.450  1.00  0.00           H  
HETATM  154  H87 UNL     1      -2.379   1.932  -7.125  1.00  0.00           H  
HETATM  155  H88 UNL     1      -0.994   1.962  -8.631  1.00  0.00           H  
HETATM  156  H89 UNL     1      -0.523   4.276  -9.308  1.00  0.00           H  
HETATM  157  H90 UNL     1       0.025   3.091 -10.534  1.00  0.00           H  
HETATM  158  H91 UNL     1      -1.026   4.779 -11.512  1.00  0.00           H  
HETATM  159  H92 UNL     1      -1.625   0.602 -10.300  1.00  0.00           H  
HETATM  160  H93 UNL     1      -1.551   1.760 -12.037  1.00  0.00           H  
HETATM  161  H94 UNL     1      -4.437   1.531 -10.459  1.00  0.00           H  
HETATM  162  H95 UNL     1      -3.687  -0.830  -9.230  1.00  0.00           H  
HETATM  163  H96 UNL     1      -3.756   0.271  -7.758  1.00  0.00           H  
HETATM  164  H97 UNL     1      -5.683   1.087  -7.329  1.00  0.00           H  
HETATM  165  H98 UNL     1      -3.731   5.196  -5.281  1.00  0.00           H  
HETATM  166  H99 UNL     1      -2.412   5.419  -6.921  1.00  0.00           H  
HETATM  167  HA0 UNL     1      -1.305   3.762  -4.036  1.00  0.00           H  
HETATM  168  HA1 UNL     1      -2.331   6.364  -4.058  1.00  0.00           H  
CONECT    1    2   68   69   70
CONECT    2    3   71   72
CONECT    3    4   73   74
CONECT    4    5   75   76
CONECT    5    6   77   78
CONECT    6    7   79   80
CONECT    7    8   81   82
CONECT    8    9   83   84
CONECT    9   10   85   86
CONECT   10   11   87   88
CONECT   11   12   89   90
CONECT   12   13   91   92
CONECT   13   14   14   93
CONECT   14   15   94
CONECT   15   16   95   96
CONECT   16   17   97   98
CONECT   17   18   39   99
CONECT   18   19  100  101
CONECT   19   20  102  103
CONECT   20   21  104  105
CONECT   21   22  106  107
CONECT   22   23  108  109
CONECT   23   24  110  111
CONECT   24   25  112  113
CONECT   25   26  114  115
CONECT   26   27  116  117
CONECT   27   28  118  119
CONECT   28   29  120  121
CONECT   29   30  122  123
CONECT   30   31  124  125
CONECT   31   32  126  127
CONECT   32   33  128  129
CONECT   33   34  130  131
CONECT   34   35  132  133
CONECT   35   36  134  135
CONECT   36   37  136  137
CONECT   37   38  138  139
CONECT   38  140  141  142
CONECT   39   40   41  143
CONECT   40  144
CONECT   41   42   42   43
CONECT   43   44  145
CONECT   44   45  146  147
CONECT   45   46
CONECT   46   47   66  148
CONECT   47   48
CONECT   48   49   51  149
CONECT   49   50  150  151
CONECT   50  152
CONECT   51   52   64  153
CONECT   52   53
CONECT   53   54   62  154
CONECT   54   55
CONECT   55   56   58  155
CONECT   56   57  156  157
CONECT   57  158
CONECT   58   59   60  159
CONECT   59  160
CONECT   60   61   62  161
CONECT   61  162
CONECT   62   63  163
CONECT   63  164
CONECT   64   65   66  165
CONECT   65  166
CONECT   66   67  167
CONECT   67  168
END
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SMILES for HMDB0246683 (Lactosyl Ceramides Bovine (buttermilk))

CCCCCCCCCCCCCCCCCCCCCC(CCC=CCCCCCCCCCCCC)C(O)C(=O)NCOC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O
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INCHI for HMDB0246683 (Lactosyl Ceramides Bovine (buttermilk))

InChI=1S/C53H101NO13/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-41(36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2)44(57)51(63)54-40-64-52-49(62)47(60)50(43(39-56)66-52)67-53-48(61)46(59)45(58)42(38-55)65-53/h30,32,41-50,52-53,55-62H,3-29,31,33-40H2,1-2H3,(H,54,63)
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC53H101NO13
Average Molecular Weight960.385
Monoisotopic Molecular Weight959.727292316
IUPAC NameN-({[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3-(hexadec-3-en-1-yl)-2-hydroxytetracosanamide
Traditional NameN-({[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3-(hexadec-3-en-1-yl)-2-hydroxytetracosanamide
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCCCC(CCC=CCCCCCCCCCCCC)C(O)C(=O)NCOC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O
InChI Identifier
InChI=1S/C53H101NO13/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-41(36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2)44(57)51(63)54-40-64-52-49(62)47(60)50(43(39-56)66-52)67-53-48(61)46(59)45(58)42(38-55)65-53/h30,32,41-50,52-53,55-62H,3-29,31,33-40H2,1-2H3,(H,54,63)
InChI KeyDAMLYUHJAAMPKB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl glycosides
Direct ParentFatty acyl glycosides of mono- and disaccharides
Alternative Parents
Substituents
  • Fatty acyl glycoside of mono- or disaccharide
  • Alkyl glycoside
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Oxane
  • Secondary alcohol
  • Organoheterocyclic compound
  • Carboximidic acid
  • Carboximidic acid derivative
  • Oxacycle
  • Acetal
  • Polyol
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Alcohol
  • Primary alcohol
  • Organic oxygen compound
  • Organopnictogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+307.51930932474
DeepCCS[M-H]-305.19430932474
DeepCCS[M-2H]-338.42530932474
DeepCCS[M+Na]+313.2630932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lactosyl Ceramides Bovine (buttermilk) 10V, Positive-QTOFsplash10-03dm-7801092405-573455ce441abdc88e072021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lactosyl Ceramides Bovine (buttermilk) 20V, Positive-QTOFsplash10-03dl-6900073101-2a72d6cb211a72ee92fb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lactosyl Ceramides Bovine (buttermilk) 40V, Positive-QTOFsplash10-0006-9500030000-2912feaa805baea5ca532021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lactosyl Ceramides Bovine (buttermilk) 10V, Negative-QTOFsplash10-0a4i-0001000109-bb120aa3240e6b88a0802021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lactosyl Ceramides Bovine (buttermilk) 20V, Negative-QTOFsplash10-0a4l-9304010136-99740edbee4026dbec252021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lactosyl Ceramides Bovine (buttermilk) 40V, Negative-QTOFsplash10-052f-9130031100-8c902e085e5be9846fe82021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound57369708
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]