MiMeDB: Showing metabocard for Lactose 6-phosphate (MMDBc0047955)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-23 23:18:44 UTC

Update Date

2022-09-01 02:13:05 UTC

Metabolite ID

MMDBc0047955

Metabolite Identification

Common Name

Lactose 6-phosphate

Description

Lactose 6-phosphate is involved in the galactose metabolism system. Specifically, Lactose 6-phosphate is an intermediate in the production of D-tagatose-6-phosphate. Lactose 6-phosphate is produced from lactose by [EC:2.7.1.69]. Lactose 6-phosphate is converted to D-tagatose-6-phosphate by 6-phospho-beta-galactosidase [EC:3.2.1.85] and galactose-6-phosphate isomerase [EC:5.3.1.26].

Structure

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


  Mrv0541 02231220512D          

 27 28  0  0  1  0            999 V2000
    1.5399    0.5912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5399    1.4162    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8250    0.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2481    0.1822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2481    1.8321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1066   -0.2338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9699    0.5912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2481   -0.6428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9699    1.4162    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.1960    1.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119    0.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1066   -1.0588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6781    0.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6781    1.8321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234   -0.2338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6119   -1.4713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8215   -1.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234   -1.0588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0350    0.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084   -2.2962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0350   -1.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6640   -0.3541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4890   -0.3541    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4959   -1.1756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3140   -0.3541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4959    0.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  7  3  1  1  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  4  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  6  0  0  0
 16 19  1  0  0  0  0
 16 20  1  1  0  0  0
 17 21  1  1  0  0  0
 19 22  1  1  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
  8 10  1  0  0  0  0
 17 19  1  0  0  0  0
M  END

HMDB0006789
     RDKit          3D
Lactose 6-phosphate
 50 51  0  0  0  0  0  0  0  0999 V2000
    6.9815   -1.2062    1.6432 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8717   -0.1923    1.8194 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.2896   -0.3247    3.3819 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5755    1.3462    1.6462 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7089   -0.4773    0.6527 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071   -0.2348    1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4834   -0.5368   -0.0540 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1898   -0.3032    0.3765 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359   -0.6527   -0.5847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8586    0.1181   -0.3811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0424   -0.4789   -0.0871 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1578   -0.2890   -1.0400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1046   -1.3658   -2.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1161   -2.5920   -1.4336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3561   -0.5167   -0.3401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6803    0.6156    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7676    0.2876    1.2406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5285    0.9669    1.3217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9776    2.1619    0.9080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5355   -0.1763    1.3234 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2095   -1.2799    1.8702 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   -0.4134   -1.9964 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3051   -1.5560   -2.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7017    0.7636   -2.0381 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0221    1.8713   -1.5586 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963    0.3991   -1.1810 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5314    1.5171   -0.6571 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9784    0.5627    3.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    2.0077    2.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1565   -0.8952    1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033    0.8053    1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6634   -1.6067   -0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0945   -1.7374   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8295   -1.5878   -0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2568    0.7184   -1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0697   -1.3494   -2.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2485   -1.2614   -2.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7489   -2.4924   -0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0017    1.4442   -0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2877    1.0937    1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8429    1.1028    2.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4262    2.5265    0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6806    0.0180    2.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2441   -1.1488    2.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1294   -0.1485   -2.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694   -2.1660   -2.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9788    0.9344   -3.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8311    1.8396   -0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5875   -0.1776   -1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    2.0849   -0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  9 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26  7  1  0
 20 11  1  0
  3 28  1  0
  4 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  6
  9 33  1  6
 11 34  1  1
 12 35  1  6
 13 36  1  0
 13 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  1
 19 42  1  0
 20 43  1  1
 21 44  1  0
 22 45  1  6
 23 46  1  0
 24 47  1  6
 25 48  1  0
 26 49  1  6
 27 50  1  0
M  END


  Mrv0541 02231220512D          

 27 28  0  0  1  0            999 V2000
    1.5399    0.5912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5399    1.4162    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8250    0.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2481    0.1822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2481    1.8321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1066   -0.2338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9699    0.5912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2481   -0.6428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9699    1.4162    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.1960    1.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119    0.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1066   -1.0588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6781    0.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6781    1.8321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234   -0.2338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6119   -1.4713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8215   -1.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234   -1.0588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0350    0.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084   -2.2962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0350   -1.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6640   -0.3541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4890   -0.3541    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4959   -1.1756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3140   -0.3541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4959    0.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  7  3  1  1  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  4  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  6  0  0  0
 16 19  1  0  0  0  0
 16 20  1  1  0  0  0
 17 21  1  1  0  0  0
 19 22  1  1  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
  8 10  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047955

> <DATABASE_NAME>
MIME

> <SMILES>
OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP(O)(O)=O)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1

> <INCHI_KEY>
ITPHOIFCAFNCLL-QKKXKWKRSA-N

> <FORMULA>
C12H23O14P

> <MOLECULAR_WEIGHT>
422.2764

> <EXACT_MASS>
422.082541956

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
35.551726727668104

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.42

> <JCHEM_LOGP>
-4.826940895

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.248732816920882

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2229148950991595

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6493657530385395

> <JCHEM_POLAR_SURFACE_AREA>
236.05999999999995

> <JCHEM_REFRACTIVITY>
79.20959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lactose 6-phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006789
     RDKit          3D
Lactose 6-phosphate
 50 51  0  0  0  0  0  0  0  0999 V2000
    6.9815   -1.2062    1.6432 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8717   -0.1923    1.8194 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.2896   -0.3247    3.3819 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5755    1.3462    1.6462 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7089   -0.4773    0.6527 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071   -0.2348    1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4834   -0.5368   -0.0540 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1898   -0.3032    0.3765 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359   -0.6527   -0.5847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8586    0.1181   -0.3811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0424   -0.4789   -0.0871 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1578   -0.2890   -1.0400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1046   -1.3658   -2.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1161   -2.5920   -1.4336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3561   -0.5167   -0.3401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6803    0.6156    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7676    0.2876    1.2406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5285    0.9669    1.3217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9776    2.1619    0.9080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5355   -0.1763    1.3234 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2095   -1.2799    1.8702 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   -0.4134   -1.9964 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3051   -1.5560   -2.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7017    0.7636   -2.0381 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0221    1.8713   -1.5586 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963    0.3991   -1.1810 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5314    1.5171   -0.6571 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9784    0.5627    3.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    2.0077    2.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1565   -0.8952    1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033    0.8053    1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6634   -1.6067   -0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0945   -1.7374   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8295   -1.5878   -0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2568    0.7184   -1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0697   -1.3494   -2.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2485   -1.2614   -2.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7489   -2.4924   -0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0017    1.4442   -0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2877    1.0937    1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8429    1.1028    2.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4262    2.5265    0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6806    0.0180    2.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2441   -1.1488    2.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1294   -0.1485   -2.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694   -2.1660   -2.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9788    0.9344   -3.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8311    1.8396   -0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5875   -0.1776   -1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    2.0849   -0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  9 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26  7  1  0
 20 11  1  0
  3 28  1  0
  4 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  6
  9 33  1  6
 11 34  1  1
 12 35  1  6
 13 36  1  0
 13 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  1
 19 42  1  0
 20 43  1  1
 21 44  1  0
 22 45  1  6
 23 46  1  0
 24 47  1  6
 25 48  1  0
 26 49  1  6
 27 50  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       2.874   1.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.874   2.644   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.540   0.340   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.196   0.340   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.196   3.420   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.540   3.420   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.199  -0.436   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.544   1.104   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.196  -1.200   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.544   2.644   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.366   2.413   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.142   0.340   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.199  -1.976   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.866   0.340   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       6.866   3.420   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.470  -0.436   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.142  -2.746   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.533  -2.746   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.470  -1.976   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.799   0.340   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.136  -4.286   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -3.799  -2.746   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.973  -0.661   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      -6.513  -0.661   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      -6.526  -2.194   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -8.053  -0.661   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -6.526   0.879   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7                                                       
CONECT    4    1    8    9                                                  
CONECT    5    2   10                                                       
CONECT    6    2   11                                                       
CONECT    7    3   12   13                                                  
CONECT    8    4   14   10                                                  
CONECT    9    4                                                            
CONECT   10    5   15    8                                                  
CONECT   11    6                                                            
CONECT   12    7   16                                                       
CONECT   13    7   17   18                                                  
CONECT   14    8                                                            
CONECT   15   10                                                            
CONECT   16   12   19   20                                                  
CONECT   17   13   21   19                                                  
CONECT   18   13                                                            
CONECT   19   16   22   17                                                  
CONECT   20   16   23                                                       
CONECT   21   17                                                            
CONECT   22   19                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0006789
HETATM    1  O1  UNL     1       6.982  -1.206   1.643  1.00  0.00           O  
HETATM    2  P1  UNL     1       5.872  -0.192   1.819  1.00  0.00           P  
HETATM    3  O2  UNL     1       5.290  -0.325   3.382  1.00  0.00           O  
HETATM    4  O3  UNL     1       6.575   1.346   1.646  1.00  0.00           O  
HETATM    5  O4  UNL     1       4.709  -0.477   0.653  1.00  0.00           O  
HETATM    6  C1  UNL     1       3.407  -0.235   1.110  1.00  0.00           C  
HETATM    7  C2  UNL     1       2.483  -0.537  -0.054  1.00  0.00           C  
HETATM    8  O5  UNL     1       1.190  -0.303   0.376  1.00  0.00           O  
HETATM    9  C3  UNL     1       0.236  -0.653  -0.585  1.00  0.00           C  
HETATM   10  O6  UNL     1      -0.859   0.118  -0.381  1.00  0.00           O  
HETATM   11  C4  UNL     1      -2.042  -0.479  -0.087  1.00  0.00           C  
HETATM   12  C5  UNL     1      -3.158  -0.289  -1.040  1.00  0.00           C  
HETATM   13  C6  UNL     1      -3.105  -1.366  -2.119  1.00  0.00           C  
HETATM   14  O7  UNL     1      -3.116  -2.592  -1.434  1.00  0.00           O  
HETATM   15  O8  UNL     1      -4.356  -0.517  -0.340  1.00  0.00           O  
HETATM   16  C7  UNL     1      -4.680   0.616   0.436  1.00  0.00           C  
HETATM   17  O9  UNL     1      -5.768   0.288   1.241  1.00  0.00           O  
HETATM   18  C8  UNL     1      -3.528   0.967   1.322  1.00  0.00           C  
HETATM   19  O10 UNL     1      -2.978   2.162   0.908  1.00  0.00           O  
HETATM   20  C9  UNL     1      -2.536  -0.176   1.323  1.00  0.00           C  
HETATM   21  O11 UNL     1      -3.210  -1.280   1.870  1.00  0.00           O  
HETATM   22  C10 UNL     1       0.754  -0.413  -1.996  1.00  0.00           C  
HETATM   23  O12 UNL     1       1.305  -1.556  -2.545  1.00  0.00           O  
HETATM   24  C11 UNL     1       1.702   0.764  -2.038  1.00  0.00           C  
HETATM   25  O13 UNL     1       1.022   1.871  -1.559  1.00  0.00           O  
HETATM   26  C12 UNL     1       2.896   0.399  -1.181  1.00  0.00           C  
HETATM   27  O14 UNL     1       3.531   1.517  -0.657  1.00  0.00           O  
HETATM   28  H1  UNL     1       4.978   0.563   3.670  1.00  0.00           H  
HETATM   29  H2  UNL     1       6.080   2.008   2.180  1.00  0.00           H  
HETATM   30  H3  UNL     1       3.156  -0.895   1.971  1.00  0.00           H  
HETATM   31  H4  UNL     1       3.303   0.805   1.470  1.00  0.00           H  
HETATM   32  H5  UNL     1       2.663  -1.607  -0.318  1.00  0.00           H  
HETATM   33  H6  UNL     1       0.095  -1.737  -0.497  1.00  0.00           H  
HETATM   34  H7  UNL     1      -1.829  -1.588  -0.077  1.00  0.00           H  
HETATM   35  H8  UNL     1      -3.257   0.718  -1.470  1.00  0.00           H  
HETATM   36  H9  UNL     1      -4.070  -1.349  -2.700  1.00  0.00           H  
HETATM   37  H10 UNL     1      -2.249  -1.261  -2.785  1.00  0.00           H  
HETATM   38  H11 UNL     1      -3.749  -2.492  -0.682  1.00  0.00           H  
HETATM   39  H12 UNL     1      -5.002   1.444  -0.229  1.00  0.00           H  
HETATM   40  H13 UNL     1      -6.288   1.094   1.495  1.00  0.00           H  
HETATM   41  H14 UNL     1      -3.843   1.103   2.382  1.00  0.00           H  
HETATM   42  H15 UNL     1      -3.426   2.526   0.105  1.00  0.00           H  
HETATM   43  H16 UNL     1      -1.681   0.018   2.009  1.00  0.00           H  
HETATM   44  H17 UNL     1      -3.244  -1.149   2.854  1.00  0.00           H  
HETATM   45  H18 UNL     1      -0.129  -0.148  -2.615  1.00  0.00           H  
HETATM   46  H19 UNL     1       0.569  -2.166  -2.778  1.00  0.00           H  
HETATM   47  H20 UNL     1       1.979   0.934  -3.084  1.00  0.00           H  
HETATM   48  H21 UNL     1       0.831   1.840  -0.606  1.00  0.00           H  
HETATM   49  H22 UNL     1       3.587  -0.178  -1.828  1.00  0.00           H  
HETATM   50  H23 UNL     1       2.903   2.085  -0.179  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4    5
CONECT    3   28
CONECT    4   29
CONECT    5    6
CONECT    6    7   30   31
CONECT    7    8   26   32
CONECT    8    9
CONECT    9   10   22   33
CONECT   10   11
CONECT   11   12   20   34
CONECT   12   13   15   35
CONECT   13   14   36   37
CONECT   14   38
CONECT   15   16
CONECT   16   17   18   39
CONECT   17   40
CONECT   18   19   20   41
CONECT   19   42
CONECT   20   21   43
CONECT   21   44
CONECT   22   23   24   45
CONECT   23   46
CONECT   24   25   26   47
CONECT   25   48
CONECT   26   27   49
CONECT   27   50
END

HMDB0006789
     RDKit          3D
Lactose 6-phosphate
 50 51  0  0  0  0  0  0  0  0999 V2000
    6.9815   -1.2062    1.6432 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8717   -0.1923    1.8194 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.2896   -0.3247    3.3819 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5755    1.3462    1.6462 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7089   -0.4773    0.6527 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071   -0.2348    1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4834   -0.5368   -0.0540 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1898   -0.3032    0.3765 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359   -0.6527   -0.5847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8586    0.1181   -0.3811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0424   -0.4789   -0.0871 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1578   -0.2890   -1.0400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1046   -1.3658   -2.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1161   -2.5920   -1.4336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3561   -0.5167   -0.3401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6803    0.6156    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7676    0.2876    1.2406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5285    0.9669    1.3217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9776    2.1619    0.9080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5355   -0.1763    1.3234 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2095   -1.2799    1.8702 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   -0.4134   -1.9964 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3051   -1.5560   -2.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7017    0.7636   -2.0381 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0221    1.8713   -1.5586 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963    0.3991   -1.1810 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5314    1.5171   -0.6571 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9784    0.5627    3.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    2.0077    2.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1565   -0.8952    1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033    0.8053    1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6634   -1.6067   -0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0945   -1.7374   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8295   -1.5878   -0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2568    0.7184   -1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0697   -1.3494   -2.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2485   -1.2614   -2.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7489   -2.4924   -0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0017    1.4442   -0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2877    1.0937    1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8429    1.1028    2.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4262    2.5265    0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6806    0.0180    2.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2441   -1.1488    2.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1294   -0.1485   -2.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694   -2.1660   -2.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9788    0.9344   -3.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8311    1.8396   -0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5875   -0.1776   -1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    2.0849   -0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  9 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26  7  1  0
 20 11  1  0
  3 28  1  0
  4 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  6
  9 33  1  6
 11 34  1  1
 12 35  1  6
 13 36  1  0
 13 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  1
 19 42  1  0
 20 43  1  1
 21 44  1  0
 22 45  1  6
 23 46  1  0
 24 47  1  6
 25 48  1  0
 26 49  1  6
 27 50  1  0
M  END

Synonyms

Value	Source
4-O-(6-O-Phosphono-beta-D-galactopyranosyl)-D-glucopyranose	ChEBI
4-O-(6-O-Phosphono-b-D-galactopyranosyl)-D-glucopyranose	Generator
4-O-(6-O-Phosphono-β-D-galactopyranosyl)-D-glucopyranose	Generator
Lactose 6-phosphoric acid	Generator
Lactose 6'-phosphate	HMDB
Lactose 6'-phosphoric acid	HMDB
Lactose 6-phosphate	ChEBI

Molecular Formula

C₁₂H₂₃O₁₄P

Average Mass

422.2764

Monoisotopic Mass

422.082541956

IUPAC Name

{[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-2-yl]methoxy}phosphonic acid

Traditional Name

lactose 6-phosphate

CAS Registry Number

Not Available

SMILES

OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP(O)(O)=O)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1

InChI Key

ITPHOIFCAFNCLL-QKKXKWKRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as disaccharide phosphates. These are disaccharides carrying one or more phosphate group on a sugar unit.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Disaccharide phosphates

Alternative Parents

Substituents

Disaccharide phosphate
Glycosyl compound
O-glycosyl compound
Monoalkyl phosphate
Organic phosphoric acid derivative
Oxane
Phosphoric acid ester
Alkyl phosphate
Hemiacetal
Secondary alcohol
Polyol
Acetal
Oxacycle
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Primary alcohol
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

lactose phosphate (CHEBI:28339 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	40.7 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-4.8	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	1.22	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	236.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	79.21 m³·mol⁻¹	ChemAxon
Polarizability	35.55 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-08fv-8319300000-6567e6d2c1a21e4ff483	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-00di-6612239000-f8594f31ddeff21305e2	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_12) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_13) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_14) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_15) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_6) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_7) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_8) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_9) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_28) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_29) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_30) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_31) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_32) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_33) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_34) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_5_12) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_5_13) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_5_14) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_5_15) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_5_16) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_5_17) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-08n9-0902500000-86009e7dc5b3e4bf3764	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03e9-1900000000-ee20633c7b19656ba857	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01qa-2900000000-557639ff6e59947cea74	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00b9-8734900000-aede23d9a2081ac75d5b	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9200000000-5953d5ab521d0b126c5c	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9100000000-2dc4368bc06c3e4ae44f	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004j-9000100000-2fa86b208baabe2c39f5	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9112100000-6e8d85da6d50de73dbc0	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-30b92ada9014ac8eae2d	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0302900000-ba1d80b5e73c875c4124	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03ea-2912200000-5b9547ef07da01bc0931	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03gi-9831000000-90b5f493301b0786b160	2021-09-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0192033	Lactase-phlorizin hydrolase	Enzyme	P09848	Homo sapiens
MMDBp0192463	Beta-galactosidase	Enzyme	P16278	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0002525	Water	Alpha-Lactose	Galactosidase, beta 1	Lactose 6-Phosphate Galactohydrolase	VMH	3109378
MMDBr0008284	Alpha-Lactose	Lactose 6-phosphate	Not Available	Lactose transport via PEP:Pyr PTS	VMH	30371894
MMDBr0025057	Alpha-Lactose	L-Histidine	PTS system lactose-specific EIICB component	Phosphorylation	RHEA	34755880

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Firmicutes	86	Human feces; Human ; Cattle ; Human subgingival plaque	Metabolic reconstruction
Bacteria	Bacteroidetes	6	Human feces; Human	Metabolic reconstruction
Bacteria	Actinobacteria	5	Human feces; Human ; Human supragingival plaque	Metabolic reconstruction
Bacteria	Proteobacteria	5	Human feces; Human	Metabolic reconstruction
Bacteria	Fusobacteria	1	Human ; Human feces	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0006789

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB024078

KNApSAcK ID

Not Available

Chemspider ID

389535

KEGG Compound ID

C05396

BioCyc ID

CPD-15973

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440654

PDB ID

Not Available

ChEBI ID

28339

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]

Showing metabocard for Lactose 6-phosphate (MMDBc0047955)

MOL for #<Metabolite:0x00007f5a541936a0>

3D MOL for #<Metabolite:0x00007f5a541936a0>

3D SDF for #<Metabolite:0x00007f5a541936a0>

3D-SDF for #<Metabolite:0x00007f5a541936a0>

PDB for #<Metabolite:0x00007f5a541936a0>

3D PDB for #<Metabolite:0x00007f5a541936a0>

SMILES for #<Metabolite:0x00007f5a541936a0>

INCHI for #<Metabolite:0x00007f5a541936a0>

Structure for #<Metabolite:0x00007f5a541936a0>

3D Structure for #<Metabolite:0x00007f5a541936a0>