Hmdb loader

Showing metabocard for Trihexosylceramide (d18:1/9Z-18:1) (HMDB0004878)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (64) Show 64 proteinsXML
enzymes (64) Show 64 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2022-03-07 02:49:22 UTC
HMDB IDHMDB0004878
Secondary Accession Numbers
  • HMDB04878
Metabolite Identification
Common NameTrihexosylceramide (d18:1/9Z-18:1)
DescriptionTrihexosylceramide is a glycosphingolipid which contains a trisaccharide (galactose-galactose-glucose) moiety bound in glycosidic linkage to the hydroxyl group of ceramide as the polar head group. It accumulates in tissue due to a defect in ceramide trihexosidase and is the cause of angiokeratoma corporis diffusum (Fabry disease). Although normal human colonic epithelial cells lack the glycosphingolipid globotriaosylceramide (Gb(3)), this molecule is highly expressed in metastatic colon cancer (PubMed ID 16365318 ).
Structure
Data?1582752322
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0004878 (Trihexosylceramide (d18:1/9Z-18:1))


  Mrv0541 02231220042D          

 73 75  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0004878 (Trihexosylceramide (d18:1/9Z-18:1))

HMDB0004878
     RDKit          3D
Trihexosylceramide (d18:1/9Z-18:1)
172174  0  0  0  0  0  0  0  0999 V2000
   -3.0937   -0.9508   -9.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4702   -0.7565   -9.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5600   -1.6027   -9.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9777   -1.4767   -7.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9109   -1.7597   -6.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0004878 (Trihexosylceramide (d18:1/9Z-18:1))


  Mrv0541 02231220042D          

 73 75  0  0  0  0            999 V2000
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   10.7250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 72 73  1  0  0  0  0
 26 27  1  0  0  0  0
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 54 55  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0004878

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCC\C=C\C(O)C(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCC\C=C\CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C54H99NO18/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-42(60)55-37(38(59)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)36-68-52-48(66)45(63)50(40(34-57)70-52)73-54-49(67)46(64)51(41(35-58)71-54)72-53-47(65)44(62)43(61)39(33-56)69-53/h17-18,29,31,37-41,43-54,56-59,61-67H,3-16,19-28,30,32-36H2,1-2H3,(H,55,60)/b18-17+,31-29+

> <INCHI_KEY>
XRPQSEBNLXORQZ-LSUSWXEESA-N

> <FORMULA>
C54H99NO18

> <MOLECULAR_WEIGHT>
1050.3598

> <EXACT_MASS>
1049.686215369

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
122.21321682666078

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9E)-N-[(4E)-1-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3-hydroxyoctadec-4-en-2-yl]octadec-9-enamide

> <ALOGPS_LOGP>
4.93

> <JCHEM_LOGP>
6.080063880000001

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.210792537984743

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.764188152989464

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775752014047

> <JCHEM_POLAR_SURFACE_AREA>
307.00999999999993

> <JCHEM_REFRACTIVITY>
273.3342000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9E)-N-[(4E)-1-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3-hydroxyoctadec-4-en-2-yl]octadec-9-enamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0004878 (Trihexosylceramide (d18:1/9Z-18:1))

HMDB0004878
     RDKit          3D
Trihexosylceramide (d18:1/9Z-18:1)
172174  0  0  0  0  0  0  0  0999 V2000
   -3.0937   -0.9508   -9.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4702   -0.7565   -9.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5600   -1.6027   -9.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9777   -1.4767   -7.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9109   -1.7597   -6.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3998   -1.7111   -5.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9622   -0.3545   -5.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3570   -0.4578   -3.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9083    0.8072   -3.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3082    1.4137   -2.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7121    2.6553   -1.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9220    2.3990    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2466    3.5904    0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1595    4.6634    0.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8181    4.1165    1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5776    3.5095    2.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2169    2.8996    2.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7720    2.2137    3.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2169    2.7283    4.6728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9411    1.1021    3.4922 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955    0.3000    4.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2843   -0.5399    4.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6649    0.3409    3.4942 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7191   -0.3373    2.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8964   -0.0556    3.4983 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4836    1.1695    3.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7591    1.3464    4.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2650    2.6088    3.7189 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7710    1.1343    1.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6744    2.0368    1.2739 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7970    1.4460    0.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9681    1.6224    1.4046 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7827    2.6333    1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1058    2.0455    0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9442    1.2130   -0.5351 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2461    3.6542    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2601    4.5056   -0.3214 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413    5.8423    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9590    6.6529   -1.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7242    7.9782   -0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2616    8.2719   -1.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4532    7.5101   -0.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0393    8.3695    0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9997    8.0850    1.4603 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3285    7.6982    0.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2581    7.9993   -0.0451 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1333    6.2216    0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7915    5.7768    2.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7033    2.9604   -1.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9831    3.8349   -1.9377 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9321    1.7406   -0.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456    1.8968   -1.2879 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3793    1.2177    1.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6066    2.1828    1.7393 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7579   -0.1457    1.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042   -1.1202    0.7541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5470   -0.5162    5.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5453    0.3507    5.6364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2332   -1.5654    6.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1656   -1.7233    6.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473   -2.9069    7.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182   -3.7845    7.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2658   -4.2574    5.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485   -5.0948    5.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2111   -5.4985    3.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0368   -6.3306    3.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6115   -6.7175    2.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0139   -5.4933    1.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6124   -5.9805    0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0735   -4.8044   -0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6809   -5.3144   -1.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6993   -6.0972   -2.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4654   -6.5368   -3.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0149   -1.9329   -8.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3451   -1.0459  -10.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7367   -0.1445   -8.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7474    0.3314   -9.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4167   -0.8920  -10.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2405   -2.6907   -9.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4669   -1.5510  -10.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8621   -2.1780   -7.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4519   -0.4571   -7.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4628   -2.7308   -7.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1069   -0.9745   -7.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4733   -1.8442   -4.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0804   -2.5408   -5.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1607    0.4171   -5.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7951   -0.0722   -5.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1183   -1.2857   -3.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4614   -0.7963   -3.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8059    1.2211   -3.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3861    0.8984   -1.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9885    3.4541   -1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6917    2.9873   -1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8304    1.7212    0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1200    1.7634    0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1812    4.0491    0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4148    3.3075    1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3891    5.4123    1.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1984    5.1864   -0.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1019    4.9981    1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4271    3.4540    0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5592    4.3286    3.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3688    2.8200    2.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1902    2.1857    1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4627    3.7084    2.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6679    0.7932    2.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1339    0.9967    5.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2270   -1.1003    4.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6779   -1.2246    3.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390   -1.4424    3.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8507    2.0432    3.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4872    0.5898    3.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5495    1.2237    5.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5763    3.2159    3.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1593    0.1100    1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6146    0.3368    0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0991    3.1471    2.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5985    1.4722    1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8251    2.8314    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6206    0.3175   -0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4189    4.1994    0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0771    5.9656    0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3425    8.6575   -1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0319    9.3541   -0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9455    8.0784   -2.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6810    8.0363    0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1349    9.4893    0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6627    8.8837    0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0555    5.6822    0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3478    0.8508   -1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6252    2.1155   -2.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574    1.3965    0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9986    2.6571    1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7379   -0.1583    0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1596   -1.2700   -0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0160   -0.9934    4.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4041   -0.1071    5.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0141   -2.3632    6.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578   -1.0149    6.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9381   -3.5191    7.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7904   -2.6326    8.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735   -3.2621    7.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1515   -4.6630    7.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4544   -3.3454    5.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435   -4.8185    5.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9932   -6.0384    5.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6607   -4.4778    4.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0614   -4.5388    3.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9958   -6.0463    3.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7372   -7.3123    4.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8636   -5.8856    4.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5264   -7.3336    2.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652   -7.2719    1.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1885   -4.8081    1.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7944   -4.8945    2.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3839   -6.7336    0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7515   -6.4816   -0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8471   -4.2661    0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2398   -4.1267   -0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5383   -5.9983   -1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1500   -4.4961   -2.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057   -6.9886   -1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8681   -5.4497   -2.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7493   -6.5910   -4.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2821   -5.8060   -3.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8785   -7.5432   -3.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0004878 (Trihexosylceramide (d18:1/9Z-18:1))

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0     -10.010 -12.003   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.240 -10.669   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.700 -10.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.930  -9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.390  -9.336   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.620  -8.002   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.080  -8.002   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.310  -6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.770  -6.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.540  -5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.310  -4.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.850  -4.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.930  -1.334   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.470  -1.334   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.160   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.850   1.334   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.310  -1.334   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.310   1.334   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.080   2.667   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.310   4.001   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.080   5.335   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.310   6.668   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.770   6.668   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.620   5.335   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.390   6.668   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.620   8.002   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.080   8.002   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.310   9.336   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.770   9.336   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.000   8.002   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -3.080  10.669   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.310  12.003   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -4.620  10.669   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -5.390  12.003   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -5.390   9.336   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -6.930   9.336   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -5.390   4.001   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -6.930   4.001   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -4.620   2.667   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -5.390   1.334   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       0.000   2.667   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -0.770   4.001   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       2.310   4.001   0.000  0.00  0.00           O+0
HETATM   54  N   UNK     0       6.930   1.334   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0       8.470   1.334   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       9.240   0.000   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       9.240   2.667   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      10.780   2.667   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      11.550   4.001   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      13.090   4.001   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      13.860   5.335   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      15.400   5.335   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      16.170   6.668   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      17.710   6.668   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      18.480   8.002   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      20.020   8.002   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      20.790   9.336   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      22.330   9.336   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      23.100  10.669   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      24.640  10.669   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      25.410  12.003   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      26.950  12.003   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      27.720  13.337   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    3    1                                                       
CONECT    3    4    2                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    8    6                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10   11    9                                                       
CONECT   11   10   12                                                       
CONECT   12   13   11                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   16   14                                                       
CONECT   16   17   15   18                                                  
CONECT   17   16                                                            
CONECT   18   54   19   16                                                  
CONECT   19   20   18                                                       
CONECT   20   19   21                                                       
CONECT   21   22   20   52                                                  
CONECT   22   21   23                                                       
CONECT   23   24   26   22                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   27   50   23                                                  
CONECT   27   26   28                                                       
CONECT   28   27   48   29                                                  
CONECT   29   30   28                                                       
CONECT   30   33   31   29                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34   46                                                  
CONECT   34   33   35                                                       
CONECT   35   44   36   34                                                  
CONECT   36   37   35                                                       
CONECT   37   40   38   36                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   42   37   41                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   35   45   42                                                  
CONECT   45   44                                                            
CONECT   46   47   33   48                                                  
CONECT   47   46                                                            
CONECT   48   28   46   49                                                  
CONECT   49   48                                                            
CONECT   50   26   52   51                                                  
CONECT   51   50                                                            
CONECT   52   53   50   21                                                  
CONECT   53   52                                                            
CONECT   54   55   18                                                       
CONECT   55   54   57   56                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   59   57                                                       
CONECT   59   58   60                                                       
CONECT   60   61   59                                                       
CONECT   61   60   62                                                       
CONECT   62   63   61                                                       
CONECT   63   62   64                                                       
CONECT   64   65   63                                                       
CONECT   65   64   66                                                       
CONECT   66   67   65                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   70   68                                                       
CONECT   70   69   71                                                       
CONECT   71   72   70                                                       
CONECT   72   73   71                                                       
CONECT   73   72                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  150    0
END
Download

3D PDB for HMDB0004878 (Trihexosylceramide (d18:1/9Z-18:1))

COMPND    HMDB0004878
HETATM    1  C1  UNL     1      -3.094  -0.951  -9.300  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.470  -0.757  -9.854  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.560  -1.603  -9.338  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.978  -1.477  -7.919  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.911  -1.760  -6.939  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.400  -1.711  -5.487  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.962  -0.354  -5.106  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.357  -0.458  -3.656  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.908   0.807  -3.089  1.00  0.00           C  
HETATM   10  C10 UNL     1      -6.308   1.414  -2.085  1.00  0.00           C  
HETATM   11  C11 UNL     1      -6.712   2.655  -1.408  1.00  0.00           C  
HETATM   12  C12 UNL     1      -6.922   2.399   0.069  1.00  0.00           C  
HETATM   13  C13 UNL     1      -7.247   3.590   0.898  1.00  0.00           C  
HETATM   14  C14 UNL     1      -6.160   4.663   0.772  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.818   4.117   1.036  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.578   3.509   2.403  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.217   2.900   2.358  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.772   2.214   3.611  1.00  0.00           C  
HETATM   19  O1  UNL     1      -3.217   2.728   4.673  1.00  0.00           O  
HETATM   20  N1  UNL     1      -1.941   1.102   3.492  1.00  0.00           N  
HETATM   21  C19 UNL     1      -1.396   0.300   4.591  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.284  -0.540   4.023  1.00  0.00           C  
HETATM   23  O2  UNL     1       0.665   0.341   3.494  1.00  0.00           O  
HETATM   24  C21 UNL     1       1.719  -0.337   2.889  1.00  0.00           C  
HETATM   25  O3  UNL     1       2.896  -0.056   3.498  1.00  0.00           O  
HETATM   26  C22 UNL     1       3.484   1.170   3.223  1.00  0.00           C  
HETATM   27  C23 UNL     1       4.759   1.346   4.012  1.00  0.00           C  
HETATM   28  O4  UNL     1       5.265   2.609   3.719  1.00  0.00           O  
HETATM   29  C24 UNL     1       3.771   1.134   1.713  1.00  0.00           C  
HETATM   30  O5  UNL     1       4.674   2.037   1.274  1.00  0.00           O  
HETATM   31  C25 UNL     1       5.797   1.446   0.699  1.00  0.00           C  
HETATM   32  O6  UNL     1       6.968   1.622   1.405  1.00  0.00           O  
HETATM   33  C26 UNL     1       7.783   2.633   1.043  1.00  0.00           C  
HETATM   34  C27 UNL     1       9.106   2.045   0.541  1.00  0.00           C  
HETATM   35  O7  UNL     1       8.944   1.213  -0.535  1.00  0.00           O  
HETATM   36  C28 UNL     1       7.246   3.654   0.101  1.00  0.00           C  
HETATM   37  O8  UNL     1       8.260   4.506  -0.321  1.00  0.00           O  
HETATM   38  C29 UNL     1       8.041   5.842   0.004  1.00  0.00           C  
HETATM   39  O9  UNL     1       7.959   6.653  -1.102  1.00  0.00           O  
HETATM   40  C30 UNL     1       7.724   7.978  -0.846  1.00  0.00           C  
HETATM   41  C31 UNL     1       6.262   8.272  -1.084  1.00  0.00           C  
HETATM   42  O10 UNL     1       5.453   7.510  -0.264  1.00  0.00           O  
HETATM   43  C32 UNL     1       8.039   8.369   0.580  1.00  0.00           C  
HETATM   44  O11 UNL     1       7.000   8.085   1.460  1.00  0.00           O  
HETATM   45  C33 UNL     1       9.328   7.698   0.971  1.00  0.00           C  
HETATM   46  O12 UNL     1      10.258   7.999  -0.045  1.00  0.00           O  
HETATM   47  C34 UNL     1       9.133   6.222   0.977  1.00  0.00           C  
HETATM   48  O13 UNL     1       8.791   5.777   2.268  1.00  0.00           O  
HETATM   49  C35 UNL     1       6.703   2.960  -1.117  1.00  0.00           C  
HETATM   50  O14 UNL     1       5.983   3.835  -1.938  1.00  0.00           O  
HETATM   51  C36 UNL     1       5.932   1.741  -0.764  1.00  0.00           C  
HETATM   52  O15 UNL     1       4.646   1.897  -1.288  1.00  0.00           O  
HETATM   53  C37 UNL     1       2.379   1.218   1.103  1.00  0.00           C  
HETATM   54  O16 UNL     1       1.607   2.183   1.739  1.00  0.00           O  
HETATM   55  C38 UNL     1       1.758  -0.146   1.409  1.00  0.00           C  
HETATM   56  O17 UNL     1       2.504  -1.120   0.754  1.00  0.00           O  
HETATM   57  C39 UNL     1      -2.547  -0.516   5.158  1.00  0.00           C  
HETATM   58  O18 UNL     1      -3.545   0.351   5.636  1.00  0.00           O  
HETATM   59  C40 UNL     1      -2.233  -1.565   6.101  1.00  0.00           C  
HETATM   60  C41 UNL     1      -1.166  -1.723   6.854  1.00  0.00           C  
HETATM   61  C42 UNL     1      -1.047  -2.907   7.774  1.00  0.00           C  
HETATM   62  C43 UNL     1       0.118  -3.784   7.262  1.00  0.00           C  
HETATM   63  C44 UNL     1      -0.266  -4.257   5.865  1.00  0.00           C  
HETATM   64  C45 UNL     1       0.748  -5.095   5.207  1.00  0.00           C  
HETATM   65  C46 UNL     1       0.211  -5.498   3.822  1.00  0.00           C  
HETATM   66  C47 UNL     1      -1.037  -6.331   3.912  1.00  0.00           C  
HETATM   67  C48 UNL     1      -1.612  -6.717   2.559  1.00  0.00           C  
HETATM   68  C49 UNL     1      -2.014  -5.493   1.769  1.00  0.00           C  
HETATM   69  C50 UNL     1      -2.612  -5.980   0.445  1.00  0.00           C  
HETATM   70  C51 UNL     1      -3.073  -4.804  -0.388  1.00  0.00           C  
HETATM   71  C52 UNL     1      -3.681  -5.314  -1.666  1.00  0.00           C  
HETATM   72  C53 UNL     1      -2.699  -6.097  -2.486  1.00  0.00           C  
HETATM   73  C54 UNL     1      -3.465  -6.537  -3.743  1.00  0.00           C  
HETATM   74  H1  UNL     1      -3.015  -1.933  -8.803  1.00  0.00           H  
HETATM   75  H2  UNL     1      -2.345  -1.046 -10.179  1.00  0.00           H  
HETATM   76  H3  UNL     1      -2.737  -0.145  -8.638  1.00  0.00           H  
HETATM   77  H4  UNL     1      -4.747   0.331  -9.653  1.00  0.00           H  
HETATM   78  H5  UNL     1      -4.417  -0.892 -10.968  1.00  0.00           H  
HETATM   79  H6  UNL     1      -5.240  -2.691  -9.498  1.00  0.00           H  
HETATM   80  H7  UNL     1      -6.467  -1.551 -10.025  1.00  0.00           H  
HETATM   81  H8  UNL     1      -6.862  -2.178  -7.791  1.00  0.00           H  
HETATM   82  H9  UNL     1      -6.452  -0.457  -7.737  1.00  0.00           H  
HETATM   83  H10 UNL     1      -4.463  -2.731  -7.094  1.00  0.00           H  
HETATM   84  H11 UNL     1      -4.107  -0.975  -7.041  1.00  0.00           H  
HETATM   85  H12 UNL     1      -4.473  -1.844  -4.878  1.00  0.00           H  
HETATM   86  H13 UNL     1      -6.080  -2.541  -5.330  1.00  0.00           H  
HETATM   87  H14 UNL     1      -5.161   0.417  -5.199  1.00  0.00           H  
HETATM   88  H15 UNL     1      -6.795  -0.072  -5.763  1.00  0.00           H  
HETATM   89  H16 UNL     1      -7.118  -1.286  -3.574  1.00  0.00           H  
HETATM   90  H17 UNL     1      -5.461  -0.796  -3.099  1.00  0.00           H  
HETATM   91  H18 UNL     1      -7.806   1.221  -3.508  1.00  0.00           H  
HETATM   92  H19 UNL     1      -5.386   0.898  -1.729  1.00  0.00           H  
HETATM   93  H20 UNL     1      -5.989   3.454  -1.628  1.00  0.00           H  
HETATM   94  H21 UNL     1      -7.692   2.987  -1.811  1.00  0.00           H  
HETATM   95  H22 UNL     1      -7.830   1.721   0.106  1.00  0.00           H  
HETATM   96  H23 UNL     1      -6.120   1.763   0.513  1.00  0.00           H  
HETATM   97  H24 UNL     1      -8.181   4.049   0.521  1.00  0.00           H  
HETATM   98  H25 UNL     1      -7.415   3.307   1.954  1.00  0.00           H  
HETATM   99  H26 UNL     1      -6.389   5.412   1.564  1.00  0.00           H  
HETATM  100  H27 UNL     1      -6.198   5.186  -0.186  1.00  0.00           H  
HETATM  101  H28 UNL     1      -4.102   4.998   1.001  1.00  0.00           H  
HETATM  102  H29 UNL     1      -4.427   3.454   0.229  1.00  0.00           H  
HETATM  103  H30 UNL     1      -4.559   4.329   3.170  1.00  0.00           H  
HETATM  104  H31 UNL     1      -5.369   2.820   2.710  1.00  0.00           H  
HETATM  105  H32 UNL     1      -3.190   2.186   1.530  1.00  0.00           H  
HETATM  106  H33 UNL     1      -2.463   3.708   2.117  1.00  0.00           H  
HETATM  107  H34 UNL     1      -1.668   0.793   2.511  1.00  0.00           H  
HETATM  108  H35 UNL     1      -1.134   0.997   5.395  1.00  0.00           H  
HETATM  109  H36 UNL     1       0.227  -1.100   4.799  1.00  0.00           H  
HETATM  110  H37 UNL     1      -0.678  -1.225   3.235  1.00  0.00           H  
HETATM  111  H38 UNL     1       1.439  -1.442   3.025  1.00  0.00           H  
HETATM  112  H39 UNL     1       2.851   2.043   3.479  1.00  0.00           H  
HETATM  113  H40 UNL     1       5.487   0.590   3.645  1.00  0.00           H  
HETATM  114  H41 UNL     1       4.550   1.224   5.075  1.00  0.00           H  
HETATM  115  H42 UNL     1       4.576   3.216   3.319  1.00  0.00           H  
HETATM  116  H43 UNL     1       4.159   0.110   1.514  1.00  0.00           H  
HETATM  117  H44 UNL     1       5.615   0.337   0.758  1.00  0.00           H  
HETATM  118  H45 UNL     1       8.099   3.147   2.015  1.00  0.00           H  
HETATM  119  H46 UNL     1       9.599   1.472   1.360  1.00  0.00           H  
HETATM  120  H47 UNL     1       9.825   2.831   0.257  1.00  0.00           H  
HETATM  121  H48 UNL     1       8.621   0.317  -0.262  1.00  0.00           H  
HETATM  122  H49 UNL     1       6.419   4.199   0.600  1.00  0.00           H  
HETATM  123  H50 UNL     1       7.077   5.966   0.563  1.00  0.00           H  
HETATM  124  H51 UNL     1       8.343   8.658  -1.492  1.00  0.00           H  
HETATM  125  H52 UNL     1       6.032   9.354  -0.907  1.00  0.00           H  
HETATM  126  H53 UNL     1       5.946   8.078  -2.131  1.00  0.00           H  
HETATM  127  H54 UNL     1       4.681   8.036   0.009  1.00  0.00           H  
HETATM  128  H55 UNL     1       8.135   9.489   0.582  1.00  0.00           H  
HETATM  129  H56 UNL     1       7.036   8.598   2.288  1.00  0.00           H  
HETATM  130  H57 UNL     1       9.679   8.058   1.964  1.00  0.00           H  
HETATM  131  H58 UNL     1      10.663   8.884   0.072  1.00  0.00           H  
HETATM  132  H59 UNL     1      10.056   5.682   0.634  1.00  0.00           H  
HETATM  133  H60 UNL     1       9.569   5.311   2.693  1.00  0.00           H  
HETATM  134  H61 UNL     1       7.596   2.672  -1.745  1.00  0.00           H  
HETATM  135  H62 UNL     1       6.605   4.555  -2.216  1.00  0.00           H  
HETATM  136  H63 UNL     1       6.348   0.851  -1.318  1.00  0.00           H  
HETATM  137  H64 UNL     1       4.625   2.115  -2.243  1.00  0.00           H  
HETATM  138  H65 UNL     1       2.357   1.397   0.031  1.00  0.00           H  
HETATM  139  H66 UNL     1       0.999   2.657   1.113  1.00  0.00           H  
HETATM  140  H67 UNL     1       0.738  -0.158   0.946  1.00  0.00           H  
HETATM  141  H68 UNL     1       2.160  -1.270  -0.170  1.00  0.00           H  
HETATM  142  H69 UNL     1      -3.016  -0.993   4.245  1.00  0.00           H  
HETATM  143  H70 UNL     1      -4.404  -0.107   5.789  1.00  0.00           H  
HETATM  144  H71 UNL     1      -3.014  -2.363   6.206  1.00  0.00           H  
HETATM  145  H72 UNL     1      -0.358  -1.015   6.875  1.00  0.00           H  
HETATM  146  H73 UNL     1      -1.938  -3.519   7.762  1.00  0.00           H  
HETATM  147  H74 UNL     1      -0.790  -2.633   8.806  1.00  0.00           H  
HETATM  148  H75 UNL     1       1.073  -3.262   7.284  1.00  0.00           H  
HETATM  149  H76 UNL     1       0.151  -4.663   7.914  1.00  0.00           H  
HETATM  150  H77 UNL     1      -0.454  -3.345   5.268  1.00  0.00           H  
HETATM  151  H78 UNL     1      -1.244  -4.819   5.927  1.00  0.00           H  
HETATM  152  H79 UNL     1       0.993  -6.038   5.727  1.00  0.00           H  
HETATM  153  H80 UNL     1       1.661  -4.478   4.986  1.00  0.00           H  
HETATM  154  H81 UNL     1      -0.061  -4.539   3.331  1.00  0.00           H  
HETATM  155  H82 UNL     1       0.996  -6.046   3.261  1.00  0.00           H  
HETATM  156  H83 UNL     1      -0.737  -7.312   4.385  1.00  0.00           H  
HETATM  157  H84 UNL     1      -1.864  -5.886   4.470  1.00  0.00           H  
HETATM  158  H85 UNL     1      -2.526  -7.334   2.681  1.00  0.00           H  
HETATM  159  H86 UNL     1      -0.865  -7.272   1.974  1.00  0.00           H  
HETATM  160  H87 UNL     1      -1.188  -4.808   1.552  1.00  0.00           H  
HETATM  161  H88 UNL     1      -2.794  -4.894   2.303  1.00  0.00           H  
HETATM  162  H89 UNL     1      -3.384  -6.734   0.601  1.00  0.00           H  
HETATM  163  H90 UNL     1      -1.752  -6.482  -0.076  1.00  0.00           H  
HETATM  164  H91 UNL     1      -3.847  -4.266   0.234  1.00  0.00           H  
HETATM  165  H92 UNL     1      -2.240  -4.127  -0.607  1.00  0.00           H  
HETATM  166  H93 UNL     1      -4.538  -5.998  -1.409  1.00  0.00           H  
HETATM  167  H94 UNL     1      -4.150  -4.496  -2.265  1.00  0.00           H  
HETATM  168  H95 UNL     1      -2.306  -6.989  -1.958  1.00  0.00           H  
HETATM  169  H96 UNL     1      -1.868  -5.450  -2.821  1.00  0.00           H  
HETATM  170  H97 UNL     1      -2.749  -6.591  -4.574  1.00  0.00           H  
HETATM  171  H98 UNL     1      -4.282  -5.806  -3.957  1.00  0.00           H  
HETATM  172  H99 UNL     1      -3.878  -7.543  -3.501  1.00  0.00           H  
CONECT    1    2   74   75   76
CONECT    2    3   77   78
CONECT    3    4   79   80
CONECT    4    5   81   82
CONECT    5    6   83   84
CONECT    6    7   85   86
CONECT    7    8   87   88
CONECT    8    9   89   90
CONECT    9   10   10   91
CONECT   10   11   92
CONECT   11   12   93   94
CONECT   12   13   95   96
CONECT   13   14   97   98
CONECT   14   15   99  100
CONECT   15   16  101  102
CONECT   16   17  103  104
CONECT   17   18  105  106
CONECT   18   19   19   20
CONECT   20   21  107
CONECT   21   22   57  108
CONECT   22   23  109  110
CONECT   23   24
CONECT   24   25   55  111
CONECT   25   26
CONECT   26   27   29  112
CONECT   27   28  113  114
CONECT   28  115
CONECT   29   30   53  116
CONECT   30   31
CONECT   31   32   51  117
CONECT   32   33
CONECT   33   34   36  118
CONECT   34   35  119  120
CONECT   35  121
CONECT   36   37   49  122
CONECT   37   38
CONECT   38   39   47  123
CONECT   39   40
CONECT   40   41   43  124
CONECT   41   42  125  126
CONECT   42  127
CONECT   43   44   45  128
CONECT   44  129
CONECT   45   46   47  130
CONECT   46  131
CONECT   47   48  132
CONECT   48  133
CONECT   49   50   51  134
CONECT   50  135
CONECT   51   52  136
CONECT   52  137
CONECT   53   54   55  138
CONECT   54  139
CONECT   55   56  140
CONECT   56  141
CONECT   57   58   59  142
CONECT   58  143
CONECT   59   60   60  144
CONECT   60   61  145
CONECT   61   62  146  147
CONECT   62   63  148  149
CONECT   63   64  150  151
CONECT   64   65  152  153
CONECT   65   66  154  155
CONECT   66   67  156  157
CONECT   67   68  158  159
CONECT   68   69  160  161
CONECT   69   70  162  163
CONECT   70   71  164  165
CONECT   71   72  166  167
CONECT   72   73  168  169
CONECT   73  170  171  172
END
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SMILES for HMDB0004878 (Trihexosylceramide (d18:1/9Z-18:1))

CCCCCCCCCCCCC\C=C\C(O)C(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCC\C=C\CCCCCCCC
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INCHI for HMDB0004878 (Trihexosylceramide (d18:1/9Z-18:1))

InChI=1S/C54H99NO18/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-42(60)55-37(38(59)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)36-68-52-48(66)45(63)50(40(34-57)70-52)73-54-49(67)46(64)51(41(35-58)71-54)72-53-47(65)44(62)43(61)39(33-56)69-53/h17-18,29,31,37-41,43-54,56-59,61-67H,3-16,19-28,30,32-36H2,1-2H3,(H,55,60)/b18-17+,31-29+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
N-[(4E)-1-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3-hydroxyoctadec-4-en-2-yl]octadec-9-enimidateHMDB
Ceramide trihexosideHMDB
D-Galactosyl-1,4-D-galactosyl-1,4-D-glucosylceramideHMDB
delta-Galactosyl-1,4-delta-galactosyl-1,4-delta-glucosylceramideHMDB
Fabry glycolipidHMDB
Gal-alpha1->4gal-beta1->4GLC-beta1->1'cerHMDB
Gal-alpha1->4laccerHMDB
Ganglioside GL3HMDB
Gb3HMDB
Globo-N-triaosylceramideHMDB
GlobotriaosylceramideHMDB
GlobotriglycosylceramideHMDB
GlobotriosylceramideHMDB
Shiga toxin receptorHMDB
Chemical FormulaC54H99NO18
Average Molecular Weight1050.3598
Monoisotopic Molecular Weight1049.686215369
IUPAC Name(9E)-N-[(4E)-1-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3-hydroxyoctadec-4-en-2-yl]octadec-9-enamide
Traditional Name(9E)-N-[(4E)-1-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3-hydroxyoctadec-4-en-2-yl]octadec-9-enamide
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCC\C=C\C(O)C(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCC\C=C\CCCCCCCC
InChI Identifier
InChI=1S/C54H99NO18/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-42(60)55-37(38(59)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)36-68-52-48(66)45(63)50(40(34-57)70-52)73-54-49(67)46(64)51(41(35-58)71-54)72-53-47(65)44(62)43(61)39(33-56)69-53/h17-18,29,31,37-41,43-54,56-59,61-67H,3-16,19-28,30,32-36H2,1-2H3,(H,55,60)/b18-17+,31-29+
InChI KeyXRPQSEBNLXORQZ-LSUSWXEESA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as glycosyl-n-acylsphingosines. Glycosyl-N-acylsphingosines are compounds containing a sphingosine linked to a simple glucosyl moiety.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSphingolipids
Sub ClassGlycosphingolipids
Direct ParentGlycosyl-N-acylsphingosines
Alternative Parents
Substituents
  • Glycosyl-n-acylsphingosine
  • Oligosaccharide
  • Fatty acyl glycoside
  • Alkyl glycoside
  • Glycosyl compound
  • O-glycosyl compound
  • Fatty amide
  • N-acyl-amine
  • Oxane
  • Fatty acyl
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Oxacycle
  • Polyol
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Acetal
  • Primary alcohol
  • Alcohol
  • Organopnictogen compound
  • Organic oxide
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Carbonyl group
  • Organooxygen compound
  • Organic nitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0Not Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.019 g/LALOGPS
logP4.93ALOGPS
logP6.08ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)11.76ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area307.01 ŲChemAxon
Rotatable Bond Count40ChemAxon
Refractivity273.33 m³·mol⁻¹ChemAxon
Polarizability122.21 ųChemAxon
Number of Rings3ChemAxon
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]+330.49730932474
DeepCCS[M-H]-328.67230932474
DeepCCS[M-2H]-362.55930932474
DeepCCS[M+Na]+336.33630932474
AllCCS[M+H]+319.132859911
AllCCS[M+H-H2O]+319.632859911
AllCCS[M+NH4]+318.732859911
AllCCS[M+Na]+318.532859911
AllCCS[M-H]-351.732859911
AllCCS[M+Na-2H]-357.532859911
AllCCS[M+HCOO]-363.832859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trihexosylceramide (d18:1/9Z-18:1) 10V, Positive-QTOFsplash10-0w5a-9512020120-f38032a68e62d23c13162021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trihexosylceramide (d18:1/9Z-18:1) 20V, Positive-QTOFsplash10-0h61-3901020120-9e0b089f425ad828be7a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trihexosylceramide (d18:1/9Z-18:1) 40V, Positive-QTOFsplash10-029x-5900020000-81d92690f9dde25b087b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trihexosylceramide (d18:1/9Z-18:1) 10V, Negative-QTOFsplash10-0002-9000000120-30de7c5e8d79ca0816402021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trihexosylceramide (d18:1/9Z-18:1) 20V, Negative-QTOFsplash10-0002-9501000123-4db88328dcede6967ee72021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trihexosylceramide (d18:1/9Z-18:1) 40V, Negative-QTOFsplash10-073c-7934131640-237243ecb1e3030f09022021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Brain
  • Epidermis
  • Kidney
  • Liver
  • Neuron
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified1.7 +/- 0.5 uMAdult (>18 years old)BothNormal details
UrineDetected and Quantified0.0000001842-0.0000003947 umol/mmol creatinineAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023471
KNApSAcK IDNot Available
Chemspider ID16744891
KEGG Compound IDC04737
BioCyc IDD-GALACTOSYL-14-D-GALACTOSYL-14-D-
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID7135
PubChem Compound20057314
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. Wenger DA, DeGala G, Williams C, Taylor HA, Stevenson RE, Pruitt JR, Miller J, Garen PD, Balentine JD: Clinical, pathological, and biochemical studies on an infantile case of sulfatide/GM1 activator protein deficiency. Am J Med Genet. 1989 Jun;33(2):255-65. [PubMed:2764035 ]
  2. Ohdoi C, Nyhan WL, Kuhara T: Chemical diagnosis of Lesch-Nyhan syndrome using gas chromatography-mass spectrometry detection. J Chromatogr B Analyt Technol Biomed Life Sci. 2003 Jul 15;792(1):123-30. [PubMed:12829005 ]
  3. Ledvinova J, Poupetova H, Hanackova A, Pisacka M, Elleder M: Blood group B glycosphingolipids in alpha-galactosidase deficiency (Fabry disease): influence of secretor status. Biochim Biophys Acta. 1997 Apr 1;1345(2):180-7. [PubMed:9106497 ]
  4. Hara A, Kitazawa N, Taketomi T: Abnormalities of glycosphingolipids in mucopolysaccharidosis type III B. J Lipid Res. 1984 Feb;25(2):175-84. [PubMed:6423755 ]
  5. Thurberg BL, Randolph Byers H, Granter SR, Phelps RG, Gordon RE, O'Callaghan M: Monitoring the 3-year efficacy of enzyme replacement therapy in fabry disease by repeated skin biopsies. J Invest Dermatol. 2004 Apr;122(4):900-8. [PubMed:15102080 ]
  6. Thurberg BL, Rennke H, Colvin RB, Dikman S, Gordon RE, Collins AB, Desnick RJ, O'Callaghan M: Globotriaosylceramide accumulation in the Fabry kidney is cleared from multiple cell types after enzyme replacement therapy. Kidney Int. 2002 Dec;62(6):1933-46. [PubMed:12427118 ]
  7. Kovbasnjuk O, Mourtazina R, Baibakov B, Wang T, Elowsky C, Choti MA, Kane A, Donowitz M: The glycosphingolipid globotriaosylceramide in the metastatic transformation of colon cancer. Proc Natl Acad Sci U S A. 2005 Dec 27;102(52):19087-92. Epub 2005 Dec 19. [PubMed:16365318 ]
  8. Roder B, Dabrowski J, Dabrowski U, Egge H, Peter-Katalinic J, Schwarzmann G, Sandhoff K: The determination of phytosphingosine-containing globotriaosylceramide from human kidney in the presence of lactosylceramide. Chem Phys Lipids. 1990 Mar;53(1):85-9. [PubMed:2162261 ]
  9. Eng CM, Guffon N, Wilcox WR, Germain DP, Lee P, Waldek S, Caplan L, Linthorst GE, Desnick RJ: Safety and efficacy of recombinant human alpha-galactosidase A replacement therapy in Fabry's disease. N Engl J Med. 2001 Jul 5;345(1):9-16. [PubMed:11439963 ]
  10. Abe A, Wild SR, Lee WL, Shayman JA: Agents for the treatment of glycosphingolipid storage disorders. Curr Drug Metab. 2001 Sep;2(3):331-8. [PubMed:11513334 ]
  11. Mignani R, Cagnoli L: Enzyme replacement therapy in Fabry's disease: recent advances and clinical applications. J Nephrol. 2004 May-Jun;17(3):354-63. [PubMed:15365954 ]
  12. Kanekura T, Fukushige T, Kanda A, Tsuyama S, Murata F, Sakuraba H, Kanzaki T: Immunoelectron-microscopic detection of globotriaosylceramide accumulated in the skin of patients with Fabry disease. Br J Dermatol. 2005 Sep;153(3):544-8. [PubMed:16120140 ]
  13. Li SC, Kundu SK, Degasperi R, Li YT: Accumulation of globotriaosylceramide in a case of leiomyosarcoma. Biochem J. 1986 Dec 15;240(3):925-7. [PubMed:3827883 ]
  14. Wilcox WR, Banikazemi M, Guffon N, Waldek S, Lee P, Linthorst GE, Desnick RJ, Germain DP: Long-term safety and efficacy of enzyme replacement therapy for Fabry disease. Am J Hum Genet. 2004 Jul;75(1):65-74. Epub 2004 May 20. [PubMed:15154115 ]

Only showing the first 10 proteins. There are 64 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. Galactocerebrosidase
General function:
Involved in galactosylceramidase activity
Specific function:
Hydrolyzes the galactose ester bonds of galactosylceramide, galactosylsphingosine, lactosylceramide, and monogalactosyldiglyceride. Enzyme with very low activity responsible for the lysosomal catabolism of galactosylceramide, a major lipid in myelin, kidney and epithelial cells of small intestine and colon.
Gene Name:
GALC
Uniprot ID:
P54803
Molecular weight:
77062.86
Enzyme Details
2. Globoside alpha-1,3-N-acetylgalactosaminyltransferase 1
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
Catalyzes the formation of some glycolipid via the addition of N-acetylgalactosamine (GalNAc) in alpha-1,3-linkage to some substrate. Glycolipids probably serve for adherence of some pathogens
Gene Name:
GBGT1
Uniprot ID:
Q8N5D6
Molecular weight:
40126.9
Enzyme Details
3. N-acetylglucosaminyl-phosphatidylinositol de-N-acetylase
General function:
Involved in N-acetylglucosaminylphosphatidylinositol de
Specific function:
Involved in the second step of GPI biosynthesis. De-N-acetylation of N-acetylglucosaminyl-phosphatidylinositol.
Gene Name:
PIGL
Uniprot ID:
Q9Y2B2
Molecular weight:
28530.965
Enzyme Details
4. Alpha-galactosidase A
General function:
Involved in catalytic activity
Specific function:
Not Available
Gene Name:
GLA
Uniprot ID:
P06280
Molecular weight:
Not Available
Enzyme Details
5. Sphingomyelin phosphodiesterase
General function:
Involved in hydrolase activity
Specific function:
Converts sphingomyelin to ceramide. Also has phospholipase C activities toward 1,2-diacylglycerolphosphocholine and 1,2-diacylglycerolphosphoglycerol. Isoform 2 and isoform 3 have lost catalytic activity.
Gene Name:
SMPD1
Uniprot ID:
P17405
Molecular weight:
69935.53
Enzyme Details
6. Ceramide glucosyltransferase
General function:
Cell wall/membrane/envelope biogenesis
Specific function:
Catalyzes the first glycosylation step in glycosphingolipid biosynthesis, the transfer of glucose to ceramide. May also serve as a "flippase".
Gene Name:
UGCG
Uniprot ID:
Q16739
Molecular weight:
44853.255
Enzyme Details
7. Beta-hexosaminidase subunit beta
General function:
Involved in beta-N-acetylhexosaminidase activity
Specific function:
Responsible for the degradation of GM2 gangliosides, and a variety of other molecules containing terminal N-acetyl hexosamines, in the brain and other tissues.
Gene Name:
HEXB
Uniprot ID:
P07686
Molecular weight:
Not Available
Enzyme Details
8. Beta-hexosaminidase subunit alpha
General function:
Involved in beta-N-acetylhexosaminidase activity
Specific function:
Responsible for the degradation of GM2 gangliosides, and a variety of other molecules containing terminal N-acetyl hexosamines, in the brain and other tissues. The form B is active against certain oligosaccharides. The form S has no measurable activity.
Gene Name:
HEXA
Uniprot ID:
P06865
Molecular weight:
Not Available
Enzyme Details
9. Lactosylceramide 4-alpha-galactosyltransferase
General function:
Involved in galactosyltransferase activity
Specific function:
Necessary for the biosynthesis of the Pk antigen of blood histogroup P. Catalyzes the transfer of galactose to lactosylceramide and galactosylceramide. Necessary for the synthesis of the receptor for bacterial verotoxins.
Gene Name:
A4GALT
Uniprot ID:
Q9NPC4
Molecular weight:
40498.78
Enzyme Details
10. Phosphatidylinositol N-acetylglucosaminyltransferase subunit Q
General function:
Involved in phosphatidylinositol N-acetylglucosaminyltransferase activity
Specific function:
Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
Gene Name:
PIGQ
Uniprot ID:
Q9BRB3
Molecular weight:
65343.25

Only showing the first 10 proteins. There are 64 proteins in total.

Show all enzymes and transporters