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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:11:08 UTC

Update Date

2021-10-01 23:18:52 UTC

HMDB ID

HMDB0258553

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Sucrose-6-phosphate

Description

Sucrose-6-phosphate belongs to the class of organic compounds known as disaccharide phosphates. These are disaccharides carrying one or more phosphate group on a sugar unit. Based on a literature review a significant number of articles have been published on Sucrose-6-phosphate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sucrose-6-phosphate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sucrose-6-phosphate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112122112D          

 27 28  0  0  0  0            999 V2000
    3.0281   -2.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5432   -2.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182   -2.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4633   -1.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1307   -0.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981   -1.4405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7257   -0.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1457    0.4733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -0.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3606   -0.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7656    0.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5906    0.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0106   -0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056   -0.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7806   -0.9383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0255   -1.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8505   -1.6311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2704   -2.3412    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.6904   -3.0513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9805   -1.9213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5603   -2.7612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8355   -0.2023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9956    1.2180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3457    1.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6786   -1.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333   -2.8925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8486   -2.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 13 22  1  0  0  0  0
 12 23  1  0  0  0  0
 11 24  1  0  0  0  0
  4 25  1  0  0  0  0
  3 26  1  0  0  0  0
  1 27  1  0  0  0  0
M  END

HMDB0258553
     RDKit          3D
Sucrose-6-phosphate
 50 51  0  0  0  0  0  0  0  0999 V2000
    3.2778    2.2706    4.2546 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9029    2.1020    2.8845 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.1738    0.9908    2.9173 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4125    3.5968    2.2558 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7030    1.5111    1.8514 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2877    0.6315    0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2709    0.0569   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3319   -0.6127    0.7326 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.2601   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4839   -0.3171   -0.5353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926   -0.3365   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4106   -1.6104   -0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7253   -1.7802   -0.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4234    0.7169   -0.7748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3153    1.3291    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7108    1.4465   -0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5196    2.0922    0.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3246    0.6593    1.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4294   -0.1298    1.6089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286   -0.1232    1.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0687    0.7741    1.8195 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033   -2.1469   -1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7251   -3.1285   -0.3497 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0094   -1.4292   -1.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4520   -0.4344   -2.7032 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0406   -0.8529   -0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0131   -0.1264   -1.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8739    1.3067    2.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1241    3.7075    1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7098   -0.2183    1.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1398    1.1025    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8663    0.8993   -0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191   -1.9666    0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3293   -1.6788   -1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8504   -2.5096   -0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3250   -1.7253   -1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574    2.3903    0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1695    0.5059   -0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7201    2.1062   -1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4847    1.9365    0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3074    1.4248    2.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -0.6443    2.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0766   -1.0445    1.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787    1.5992    1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377   -2.6797   -1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519   -3.6280    0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5461   -2.1899   -2.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622   -0.1387   -3.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4512   -1.7257   -0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8068   -0.7191   -1.7172 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
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 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  0
  9 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
M  END


  Mrv1652309112122112D          

 27 28  0  0  0  0            999 V2000
    3.0281   -2.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5432   -2.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182   -2.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4633   -1.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1307   -0.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981   -1.4405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7257   -0.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1457    0.4733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -0.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3606   -0.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7656    0.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5906    0.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0106   -0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056   -0.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7806   -0.9383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0255   -1.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8505   -1.6311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2704   -2.3412    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.6904   -3.0513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9805   -1.9213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5603   -2.7612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8355   -0.2023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9956    1.2180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3457    1.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6786   -1.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333   -2.8925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8486   -2.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 13 22  1  0  0  0  0
 12 23  1  0  0  0  0
 11 24  1  0  0  0  0
  4 25  1  0  0  0  0
  3 26  1  0  0  0  0
  1 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258553

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(CO)(OC2OC(COP(O)(O)=O)C(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H23O14P/c13-1-4-7(16)10(19)12(3-14,25-4)26-11-9(18)8(17)6(15)5(24-11)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)

> <INCHI_KEY>
WQQSIXKPRAUZJL-UHFFFAOYSA-N

> <FORMULA>
C12H23O14P

> <MOLECULAR_WEIGHT>
422.276

> <EXACT_MASS>
422.082542419

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
35.75017398310417

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]phosphonic acid

> <ALOGPS_LOGP>
-2.75

> <JCHEM_LOGP>
-4.652400995000001

> <ALOGPS_LOGS>
-1.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.248729452152043

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2229083531744251

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4558260660636853

> <JCHEM_POLAR_SURFACE_AREA>
236.05999999999995

> <JCHEM_REFRACTIVITY>
79.64699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.90e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258553
     RDKit          3D
Sucrose-6-phosphate
 50 51  0  0  0  0  0  0  0  0999 V2000
    3.2778    2.2706    4.2546 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9029    2.1020    2.8845 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.1738    0.9908    2.9173 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4125    3.5968    2.2558 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7030    1.5111    1.8514 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2877    0.6315    0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2709    0.0569   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3319   -0.6127    0.7326 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.2601   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4839   -0.3171   -0.5353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926   -0.3365   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4106   -1.6104   -0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7253   -1.7802   -0.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4234    0.7169   -0.7748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3153    1.3291    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7108    1.4465   -0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5196    2.0922    0.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3246    0.6593    1.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4294   -0.1298    1.6089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286   -0.1232    1.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0687    0.7741    1.8195 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033   -2.1469   -1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7251   -3.1285   -0.3497 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0094   -1.4292   -1.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4520   -0.4344   -2.7032 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0406   -0.8529   -0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0131   -0.1264   -1.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8739    1.3067    2.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1241    3.7075    1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7098   -0.2183    1.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1398    1.1025    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8663    0.8993   -0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191   -1.9666    0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3293   -1.6788   -1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8504   -2.5096   -0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3250   -1.7253   -1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574    2.3903    0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1695    0.5059   -0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7201    2.1062   -1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4847    1.9365    0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3074    1.4248    2.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -0.6443    2.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0766   -1.0445    1.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787    1.5992    1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377   -2.6797   -1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519   -3.6280    0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5461   -2.1899   -2.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622   -0.1387   -3.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4512   -1.7257   -0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8068   -0.7191   -1.7172 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
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 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  0
  9 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       5.652  -5.399   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.747  -4.154   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.207  -4.154   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.731  -2.689   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.977  -1.784   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.223  -2.689   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.221  -0.442   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.005   0.883   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       4.733  -0.442   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.273  -0.426   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.029   0.916   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.569   0.932   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.353  -0.394   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.597  -1.735   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.057  -1.751   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.381  -3.061   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.921  -3.045   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0      11.705  -4.370   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0      12.489  -5.696   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      13.030  -3.586   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      10.379  -5.154   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      10.893  -0.378   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.325   2.274   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.245   2.241   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.267  -2.213   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.302  -5.399   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       7.184  -5.238   0.000  0.00  0.00           O+0
CONECT    1    2   27                                                       
CONECT    2    1    3    6                                                  
CONECT    3    2    4   26                                                  
CONECT    4    3    5   25                                                  
CONECT    5    4    6    7    9                                             
CONECT    6    5    2                                                       
CONECT    7    5    8                                                       
CONECT    8    7                                                            
CONECT    9    5   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12   24                                                  
CONECT   12   11   13   23                                                  
CONECT   13   12   14   22                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   10                                                       
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18                                                            
CONECT   22   13                                                            
CONECT   23   12                                                            
CONECT   24   11                                                            
CONECT   25    4                                                            
CONECT   26    3                                                            
CONECT   27    1                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0258553
HETATM    1  O1  UNL     1       3.278   2.271   4.255  1.00  0.00           O  
HETATM    2  P1  UNL     1       3.903   2.102   2.884  1.00  0.00           P  
HETATM    3  O2  UNL     1       5.174   0.991   2.917  1.00  0.00           O  
HETATM    4  O3  UNL     1       4.412   3.597   2.256  1.00  0.00           O  
HETATM    5  O4  UNL     1       2.703   1.511   1.851  1.00  0.00           O  
HETATM    6  C1  UNL     1       3.288   0.632   0.948  1.00  0.00           C  
HETATM    7  C2  UNL     1       2.271   0.057  -0.017  1.00  0.00           C  
HETATM    8  O5  UNL     1       1.332  -0.613   0.733  1.00  0.00           O  
HETATM    9  C3  UNL     1       0.357  -1.260  -0.030  1.00  0.00           C  
HETATM   10  O6  UNL     1      -0.484  -0.317  -0.535  1.00  0.00           O  
HETATM   11  C4  UNL     1      -1.793  -0.336  -0.115  1.00  0.00           C  
HETATM   12  C5  UNL     1      -2.411  -1.610  -0.652  1.00  0.00           C  
HETATM   13  O7  UNL     1      -3.725  -1.780  -0.317  1.00  0.00           O  
HETATM   14  O8  UNL     1      -2.423   0.717  -0.775  1.00  0.00           O  
HETATM   15  C6  UNL     1      -3.315   1.329   0.036  1.00  0.00           C  
HETATM   16  C7  UNL     1      -4.711   1.447  -0.508  1.00  0.00           C  
HETATM   17  O9  UNL     1      -5.520   2.092   0.423  1.00  0.00           O  
HETATM   18  C8  UNL     1      -3.325   0.659   1.371  1.00  0.00           C  
HETATM   19  O10 UNL     1      -4.429  -0.130   1.609  1.00  0.00           O  
HETATM   20  C9  UNL     1      -2.029  -0.123   1.323  1.00  0.00           C  
HETATM   21  O11 UNL     1      -1.069   0.774   1.819  1.00  0.00           O  
HETATM   22  C10 UNL     1       1.003  -2.147  -1.068  1.00  0.00           C  
HETATM   23  O12 UNL     1       1.725  -3.128  -0.350  1.00  0.00           O  
HETATM   24  C11 UNL     1       2.009  -1.429  -1.914  1.00  0.00           C  
HETATM   25  O13 UNL     1       1.452  -0.434  -2.703  1.00  0.00           O  
HETATM   26  C12 UNL     1       3.041  -0.853  -0.949  1.00  0.00           C  
HETATM   27  O14 UNL     1       4.013  -0.126  -1.603  1.00  0.00           O  
HETATM   28  H1  UNL     1       5.874   1.307   2.314  1.00  0.00           H  
HETATM   29  H2  UNL     1       4.124   3.707   1.323  1.00  0.00           H  
HETATM   30  H3  UNL     1       3.710  -0.218   1.523  1.00  0.00           H  
HETATM   31  H4  UNL     1       4.140   1.102   0.402  1.00  0.00           H  
HETATM   32  H5  UNL     1       1.866   0.899  -0.598  1.00  0.00           H  
HETATM   33  H6  UNL     1      -0.119  -1.967   0.690  1.00  0.00           H  
HETATM   34  H7  UNL     1      -2.329  -1.679  -1.757  1.00  0.00           H  
HETATM   35  H8  UNL     1      -1.850  -2.510  -0.271  1.00  0.00           H  
HETATM   36  H9  UNL     1      -4.325  -1.725  -1.102  1.00  0.00           H  
HETATM   37  H10 UNL     1      -2.957   2.390   0.198  1.00  0.00           H  
HETATM   38  H11 UNL     1      -5.169   0.506  -0.808  1.00  0.00           H  
HETATM   39  H12 UNL     1      -4.720   2.106  -1.421  1.00  0.00           H  
HETATM   40  H13 UNL     1      -6.485   1.936   0.251  1.00  0.00           H  
HETATM   41  H14 UNL     1      -3.307   1.425   2.203  1.00  0.00           H  
HETATM   42  H15 UNL     1      -4.280  -0.644   2.422  1.00  0.00           H  
HETATM   43  H16 UNL     1      -2.077  -1.044   1.933  1.00  0.00           H  
HETATM   44  H17 UNL     1      -1.179   1.599   1.272  1.00  0.00           H  
HETATM   45  H18 UNL     1       0.238  -2.680  -1.626  1.00  0.00           H  
HETATM   46  H19 UNL     1       1.152  -3.628   0.266  1.00  0.00           H  
HETATM   47  H20 UNL     1       2.546  -2.190  -2.514  1.00  0.00           H  
HETATM   48  H21 UNL     1       2.162  -0.139  -3.341  1.00  0.00           H  
HETATM   49  H22 UNL     1       3.451  -1.726  -0.387  1.00  0.00           H  
HETATM   50  H23 UNL     1       4.807  -0.719  -1.717  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   14   20
CONECT   12   13   34   35
CONECT   13   36
CONECT   14   15
CONECT   15   16   18   37
CONECT   16   17   38   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

HMDB0258553
     RDKit          3D
Sucrose-6-phosphate
 50 51  0  0  0  0  0  0  0  0999 V2000
    3.2778    2.2706    4.2546 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9029    2.1020    2.8845 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.1738    0.9908    2.9173 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4125    3.5968    2.2558 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7030    1.5111    1.8514 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2877    0.6315    0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2709    0.0569   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3319   -0.6127    0.7326 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.2601   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4839   -0.3171   -0.5353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926   -0.3365   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4106   -1.6104   -0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7253   -1.7802   -0.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4234    0.7169   -0.7748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3153    1.3291    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7108    1.4465   -0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5196    2.0922    0.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3246    0.6593    1.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4294   -0.1298    1.6089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286   -0.1232    1.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0687    0.7741    1.8195 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033   -2.1469   -1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7251   -3.1285   -0.3497 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0094   -1.4292   -1.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4520   -0.4344   -2.7032 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0406   -0.8529   -0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0131   -0.1264   -1.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8739    1.3067    2.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1241    3.7075    1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7098   -0.2183    1.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1398    1.1025    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8663    0.8993   -0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191   -1.9666    0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3293   -1.6788   -1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8504   -2.5096   -0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3250   -1.7253   -1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574    2.3903    0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1695    0.5059   -0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7201    2.1062   -1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4847    1.9365    0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3074    1.4248    2.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -0.6443    2.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0766   -1.0445    1.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787    1.5992    1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377   -2.6797   -1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519   -3.6280    0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5461   -2.1899   -2.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622   -0.1387   -3.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4512   -1.7257   -0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8068   -0.7191   -1.7172 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
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 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  0
  9 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Sucrose-6-phosphoric acid	Generator
[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]phosphonate	HMDB

Chemical Formula

C₁₂H₂₃O₁₄P

Average Molecular Weight

422.276

Monoisotopic Molecular Weight

422.082542419

IUPAC Name

[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]phosphonic acid

Traditional Name

(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxyphosphonic acid

CAS Registry Number

Not Available

SMILES

OCC1OC(CO)(OC2OC(COP(O)(O)=O)C(O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C12H23O14P/c13-1-4-7(16)10(19)12(3-14,25-4)26-11-9(18)8(17)6(15)5(24-11)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)

InChI Key

WQQSIXKPRAUZJL-UHFFFAOYSA-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
C-glycosyl compound
Glycosyl compound
O-glycosyl compound
Ketal
Monoalkyl phosphate
Alkyl phosphate
Phosphoric acid ester
Oxane
Organic phosphoric acid derivative
Oxolane
Secondary alcohol
Polyol
Oxacycle
Acetal
Organoheterocyclic compound
Primary alcohol
Hydrocarbon derivative
Organic oxide
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.8	ALOGPS
logP	-4.7	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	1.22	ChemAxon
pKa (Strongest Basic)	-3.5	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	7	ChemAxon
Refractivity	79.65 m³·mol⁻¹	ChemAxon
Polarizability	35.75 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	188.436	30932474
DeepCCS	[M-H]-	186.044	30932474
DeepCCS	[M-2H]-	220.38	30932474
DeepCCS	[M+Na]+	196.503	30932474
AllCCS	[M+H]+	190.1	32859911
AllCCS	[M+H-H2O]+	187.8	32859911
AllCCS	[M+NH4]+	192.2	32859911
AllCCS	[M+Na]+	192.8	32859911
AllCCS	[M-H]-	185.5	32859911
AllCCS	[M+Na-2H]-	185.3	32859911
AllCCS	[M+HCOO]-	185.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.31 minutes	32390414
Predicted by Siyang on May 30, 2022	11.2242 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	10.06 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	530.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	276.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	18.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	188.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	92.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	342.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	276.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	956.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	605.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	60.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	810.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	218.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	345.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	867.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	545.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	586.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sucrose-6-phosphate	OCC1OC(CO)(OC2OC(COP(O)(O)=O)C(O)C(O)C2O)C(O)C1O	3416.5	Standard polar	33892256
Sucrose-6-phosphate	OCC1OC(CO)(OC2OC(COP(O)(O)=O)C(O)C(O)C2O)C(O)C1O	3459.0	Standard non polar	33892256
Sucrose-6-phosphate	OCC1OC(CO)(OC2OC(COP(O)(O)=O)C(O)C(O)C2O)C(O)C1O	3464.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose-6-phosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-114l-9415200000-c5817aaa07ba3ceccafe	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose-6-phosphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose-6-phosphate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose-6-phosphate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose-6-phosphate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose-6-phosphate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose-6-phosphate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose-6-phosphate GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose-6-phosphate GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose-6-phosphate GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose-6-phosphate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose-6-phosphate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose-6-phosphate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose-6-phosphate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose-6-phosphate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose-6-phosphate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose-6-phosphate GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose-6-phosphate GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose-6-phosphate GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose-6-phosphate GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose-6-phosphate GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose-6-phosphate GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose-6-phosphate GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose-6-phosphate GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose-6-phosphate GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72787409

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Enzymes

Enzyme Details

1. Bifunctional alpha-galactosidase/sucrose kinase AgaSK

General function:: Not Available
Specific function:: Bifunctional enzyme with alpha-galactosidase and sucrose kinase activities. Produces sucrose-6-phosphate directly from raffinose. Binds ATP. Phosphorylates sucrose specifically on the C6 position of glucose in the presence of ATP. Hydrolyzes melibiose, raffinose, stachyose and synthetic substrate p-nitrophenyl-alpha-D-galactopyranoside with high activity. Low activity against locust bean gum, guar gum and synthetic substrates xylose alpha-D-4-nitrophenol, glucose alpha-D-4-nitrophenol and o-nitrophenyl-alpha-D-galactopyranoside.
Gene Name:: AGASK
Uniprot ID:: G4T4R7
Molecular weight:: 105513.57

Showing metabocard for Sucrose-6-phosphate (HMDB0258553)

MOL for HMDB0258553 (Sucrose-6-phosphate)

3D MOL for HMDB0258553 (Sucrose-6-phosphate)

3D SDF for HMDB0258553 (Sucrose-6-phosphate)

3D-SDF for HMDB0258553 (Sucrose-6-phosphate)

PDB for HMDB0258553 (Sucrose-6-phosphate)

3D PDB for HMDB0258553 (Sucrose-6-phosphate)

SMILES for HMDB0258553 (Sucrose-6-phosphate)

INCHI for HMDB0258553 (Sucrose-6-phosphate)

Structure for HMDB0258553 (Sucrose-6-phosphate)

3D Structure for HMDB0258553 (Sucrose-6-phosphate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

Enzymes