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

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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-08-12 23:36:48 UTC

Update Date

2021-10-13 04:41:59 UTC

HMDB ID

HMDB0003553

Secondary Accession Numbers

HMDB03553

Metabolite Identification

Common Name

Stachyose

Description

Stachyose is a tetrasaccharide consisting of two D-galactose units, one D-glucose unit, and one D-fructose unit sequentially linked. Stachyose is a normal human metabolite present in human milk and is naturally found in many vegetables (e.g. green beans, soybeans and other beans) and plants. The glycosylation of serum transferrin from galactosemic patients with a deficiency of galactose-1-phosphate uridyl transferase (EC 2. 7.7 12) is abnormal but becomes normal after treatment with a galactose-free diet. Adhering to a galactose-free diet by strictly avoiding dairy products and known hidden sources of galactose does not completely normalize galactose-1-phosphate (gal-1-P) in erythrocytes from patients with galactosemia, since galactose released from stachyose may be absorbed and contribute to elevated gal-1-P values in erythrocytes of galactosemic patients (PMID:7671975 , 9499382 ).

Structure

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

  Mrv1652305122020032D          

 45 48  0  0  0  0            999 V2000
   -4.5250   -0.6179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5255   -1.4429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8115   -1.8559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0962   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0960   -0.6191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8102   -0.2059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6667    1.8559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6668    1.0309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9523    0.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378    1.0308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2378    1.8557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9522    2.2683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1913   -0.6192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1922   -1.4442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9071   -1.8559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6211   -1.4427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9066   -0.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2394   -0.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2401   -1.8554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8115   -2.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3813    0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3812    2.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9522    3.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4777   -1.8567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3356   -1.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8102    0.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3813   -0.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4767    0.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4767    2.2683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4767   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9071   -2.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0972   -3.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3347   -0.2053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6205   -0.6182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3344    0.6205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6663    1.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9215    1.8913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7473    1.8913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0025    1.1059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4361    2.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7880    0.8508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2328    2.5594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0703    0.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7719    3.3139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1648   -0.5747    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
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  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  7  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 13  1  0  0  0  0
  1 18  1  6  0  0  0
  2 19  1  6  0  0  0
  3 20  1  6  0  0  0
  8 21  1  6  0  0  0
  7 22  1  6  0  0  0
 12 23  1  6  0  0  0
 14 24  1  6  0  0  0
 16 25  1  6  0  0  0
  6 26  1  1  0  0  0
  5 27  1  1  0  0  0
 10 28  1  1  0  0  0
 11 29  1  1  0  0  0
 13 30  1  1  0  0  0
 15 31  1  1  0  0  0
 21 27  1  0  0  0  0
 30 28  1  0  0  0  0
 20 32  1  0  0  0  0
 34 33  1  6  0  0  0
 33 35  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 35 39  1  0  0  0  0
 36 37  1  0  0  0  0
 35 36  1  0  0  0  0
 35 43  1  1  0  0  0
 38 42  1  1  0  0  0
 39 41  1  6  0  0  0
 37 40  1  6  0  0  0
 40 44  1  0  0  0  0
 43 45  1  0  0  0  0
 16 34  1  0  0  0  0
 34 17  1  0  0  0  0
M  END

HMDB0003553
     RDKit          3D
Stachyose
 87 90  0  0  0  0  0  0  0  0999 V2000
    4.6087    4.2034    1.2677 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0442    2.9213    1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9192    1.9760    1.8857 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5184    0.6794    1.8266 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5574   -0.1550    1.4926 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6197   -1.3930    2.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -2.1117    2.2544 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7095   -0.4649    0.1840 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7058   -1.0891   -0.4881 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1844   -0.3310   -1.5314 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630   -0.7398   -1.8322 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8825   -0.0047   -0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5900   -0.0705   -1.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934   -1.0493   -1.0412 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2120   -0.9150    0.0157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1859    0.0147   -0.1541 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4285   -0.4968    0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5197    0.3596    0.4299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6425   -0.1616    1.0720 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9762    0.6420    2.1250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5874    1.8251    1.8610 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9710    1.8194    2.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8463    1.6399    3.8864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7534    2.1716    0.4046 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7697    3.1285    0.3369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1935    0.9934   -0.4236 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5600    1.0326   -0.6553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8194   -0.3256    0.1663 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6188   -1.3113   -0.8034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4158    0.4406   -1.5609 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6136    1.1240   -1.7329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3872   -0.7933   -2.4320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2742   -1.7491   -1.9469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9963   -1.3680   -2.3620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2566   -0.6552   -3.3388 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7399   -2.2175   -1.6866 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9169   -2.7013   -2.6927 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0948   -2.9113   -1.9751 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8817   -4.2856   -1.8322 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1342   -2.4678   -1.0052 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3499   -2.3926   -1.6792 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8348    0.6549    1.8606 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9239    0.2035    1.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3512    2.0199    1.4194 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0711    3.0509    2.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7958    4.2953    2.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0586    2.9601    1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9796    2.6704    0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8838    2.3598    2.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7804   -1.1264    3.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169   -2.0152    2.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7179   -1.6718    2.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8635   -1.2720    0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6955   -0.4667   -2.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2002   -0.1130    0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1793    1.1108   -1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2122   -2.0258   -0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8739    0.9554    0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2271   -0.5299    1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6881   -1.5396    0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3483   -1.1593    1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0031    2.6360    2.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4738    2.8185    2.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6534    1.0955    2.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5834    2.5165    4.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8412    2.6558   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4673    2.9348   -0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6845    1.0951   -1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7258    1.3641   -1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6685   -0.6995    0.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1822   -2.1023   -0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6137    1.1521   -1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5591    2.0639   -1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6262   -0.5381   -3.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3200   -2.5490   -2.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9642   -2.4238   -2.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086   -1.0761   -4.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3735   -2.5708   -0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4944   -3.5566   -2.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3666   -2.7047   -3.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4639   -4.6761   -2.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2847   -3.1169   -0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8848   -1.6876   -1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9608    0.5682    2.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2933    0.8723    0.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3989    2.0432    0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9741    2.7134    2.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 16 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
  5 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44  3  1  0
 40  9  1  0
 34 14  1  0
 28 19  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  1
  6 50  1  0
  6 51  1  0
  7 52  1  0
  9 53  1  1
 11 54  1  6
 12 55  1  0
 12 56  1  0
 14 57  1  1
 16 58  1  1
 17 59  1  0
 17 60  1  0
 19 61  1  1
 21 62  1  1
 22 63  1  0
 22 64  1  0
 23 65  1  0
 24 66  1  6
 25 67  1  0
 26 68  1  6
 27 69  1  0
 28 70  1  1
 29 71  1  0
 30 72  1  6
 31 73  1  0
 32 74  1  6
 33 75  1  0
 34 76  1  6
 35 77  1  0
 36 78  1  1
 37 79  1  0
 38 80  1  6
 39 81  1  0
 40 82  1  1
 41 83  1  0
 42 84  1  1
 43 85  1  0
 44 86  1  6
 45 87  1  0
M  END

  Mrv1652305122020032D          

 45 48  0  0  0  0            999 V2000
   -4.5250   -0.6179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5255   -1.4429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8115   -1.8559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0962   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0960   -0.6191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8102   -0.2059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6667    1.8559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6668    1.0309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9523    0.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378    1.0308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2378    1.8557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9522    2.2683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1913   -0.6192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1922   -1.4442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9071   -1.8559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6211   -1.4427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9066   -0.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2401   -1.8554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8115   -2.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3813    0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3812    2.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9522    3.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4777   -1.8567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3356   -1.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8102    0.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3813   -0.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4767    2.2683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4767   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9071   -2.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3347   -0.2053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6205   -0.6182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3344    0.6205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6663    1.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9215    1.8913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7473    1.8913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0025    1.1059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4361    2.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7880    0.8508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2328    2.5594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0703    0.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7719    3.3139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1648   -0.5747    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
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  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  7  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 13  1  0  0  0  0
  1 18  1  6  0  0  0
  2 19  1  6  0  0  0
  3 20  1  6  0  0  0
  8 21  1  6  0  0  0
  7 22  1  6  0  0  0
 12 23  1  6  0  0  0
 14 24  1  6  0  0  0
 16 25  1  6  0  0  0
  6 26  1  1  0  0  0
  5 27  1  1  0  0  0
 10 28  1  1  0  0  0
 11 29  1  1  0  0  0
 13 30  1  1  0  0  0
 15 31  1  1  0  0  0
 21 27  1  0  0  0  0
 30 28  1  0  0  0  0
 20 32  1  0  0  0  0
 34 33  1  6  0  0  0
 33 35  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 35 39  1  0  0  0  0
 36 37  1  0  0  0  0
 35 36  1  0  0  0  0
 35 43  1  1  0  0  0
 38 42  1  1  0  0  0
 39 41  1  6  0  0  0
 37 40  1  6  0  0  0
 40 44  1  0  0  0  0
 43 45  1  0  0  0  0
 16 34  1  0  0  0  0
 34 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0003553

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1

> <INCHI_KEY>
UQZIYBXSHAGNOE-XNSRJBNMSA-N

> <FORMULA>
C24H42O21

> <MOLECULAR_WEIGHT>
666.5777

> <EXACT_MASS>
666.221858406

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
61.607179665511424

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.94

> <JCHEM_LOGP>
-8.070506255

> <ALOGPS_LOGS>
-0.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.050654679135956

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.625796316968836

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786130721304886

> <JCHEM_POLAR_SURFACE_AREA>
347.83000000000004

> <JCHEM_REFRACTIVITY>
133.6007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.11e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R,6R)-2-{[(2R,3R,4S,5R,6S)-6-{[(2R,3S,4S,5R,6R)-6-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003553
     RDKit          3D
Stachyose
 87 90  0  0  0  0  0  0  0  0999 V2000
    4.6087    4.2034    1.2677 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9192    1.9760    1.8857 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5184    0.6794    1.8266 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5574   -0.1550    1.4926 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6197   -1.3930    2.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -2.1117    2.2544 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7058   -1.0891   -0.4881 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1844   -0.3310   -1.5314 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630   -0.7398   -1.8322 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8825   -0.0047   -0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5900   -0.0705   -1.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8412    2.6558   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0
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 28 19  1  0
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 43 85  1  0
 44 86  1  6
 45 87  1  0
M  END

HEADER    PROTEIN                                 12-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-MAY-20         0                                  
HETATM    1  C   UNK     0      -8.447  -1.153   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.448  -2.693   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.115  -3.464   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.780  -2.695   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.779  -1.156   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.112  -0.384   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.111   3.464   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.111   1.924   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.778   1.153   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.444   1.924   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.444   3.464   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.777   4.234   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.224  -1.156   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.225  -2.696   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.560  -3.464   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.893  -2.693   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.559  -0.385   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -9.780  -0.383   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -9.782  -3.463   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -7.115  -5.004   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.445   1.154   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.445   4.234   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.777   5.774   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.892  -3.466   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.226  -3.463   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -7.112   1.156   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.445  -0.385   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.890   1.154   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.890   4.234   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.890  -0.386   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.560  -5.004   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -5.781  -5.774   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.225  -0.383   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.892  -1.154   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.224   1.158   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.977   2.064   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.453   3.530   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.995   3.530   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.471   2.064   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.547   4.778   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.938   1.588   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       7.901   4.778   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       7.598   0.459   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.174   6.186   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       7.774  -1.073   0.000  0.00  0.00           O+0
CONECT    1    2    6   18                                                  
CONECT    2    1    3   19                                                  
CONECT    3    2    4   20                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   27                                                  
CONECT    6    5    1   26                                                  
CONECT    7    8   12   22                                                  
CONECT    8    7    9   21                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   28                                                  
CONECT   11   10   12   29                                                  
CONECT   12   11    7   23                                                  
CONECT   13   14   17   30                                                  
CONECT   14   13   15   24                                                  
CONECT   15   14   16   31                                                  
CONECT   16   15   25   34                                                  
CONECT   17   13   34                                                       
CONECT   18    1                                                            
CONECT   19    2                                                            
CONECT   20    3   32                                                       
CONECT   21    8   27                                                       
CONECT   22    7                                                            
CONECT   23   12                                                            
CONECT   24   14                                                            
CONECT   25   16                                                            
CONECT   26    6                                                            
CONECT   27    5   21                                                       
CONECT   28   10   30                                                       
CONECT   29   11                                                            
CONECT   30   13   28                                                       
CONECT   31   15                                                            
CONECT   32   20                                                            
CONECT   33   34   35                                                       
CONECT   34   33   16   17                                                  
CONECT   35   33   39   36   43                                             
CONECT   36   37   35                                                       
CONECT   37   38   36   40                                                  
CONECT   38   37   39   42                                                  
CONECT   39   38   35   41                                                  
CONECT   40   37   44                                                       
CONECT   41   39                                                            
CONECT   42   38                                                            
CONECT   43   35   45                                                       
CONECT   44   40                                                            
CONECT   45   43                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

COMPND    HMDB0003553
HETATM    1  O1  UNL     1       4.609   4.203   1.268  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.044   2.921   1.094  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.919   1.976   1.886  1.00  0.00           C  
HETATM    4  O2  UNL     1       4.518   0.679   1.827  1.00  0.00           O  
HETATM    5  C3  UNL     1       5.557  -0.155   1.493  1.00  0.00           C  
HETATM    6  C4  UNL     1       5.620  -1.393   2.351  1.00  0.00           C  
HETATM    7  O3  UNL     1       4.454  -2.112   2.254  1.00  0.00           O  
HETATM    8  O4  UNL     1       5.709  -0.465   0.184  1.00  0.00           O  
HETATM    9  C5  UNL     1       4.706  -1.089  -0.488  1.00  0.00           C  
HETATM   10  O5  UNL     1       4.184  -0.331  -1.531  1.00  0.00           O  
HETATM   11  C6  UNL     1       2.863  -0.740  -1.832  1.00  0.00           C  
HETATM   12  C7  UNL     1       1.883  -0.005  -0.981  1.00  0.00           C  
HETATM   13  O6  UNL     1       0.590  -0.070  -1.129  1.00  0.00           O  
HETATM   14  C8  UNL     1      -0.293  -1.049  -1.041  1.00  0.00           C  
HETATM   15  O7  UNL     1      -1.212  -0.915   0.016  1.00  0.00           O  
HETATM   16  C9  UNL     1      -2.186   0.015  -0.154  1.00  0.00           C  
HETATM   17  C10 UNL     1      -3.429  -0.497   0.551  1.00  0.00           C  
HETATM   18  O8  UNL     1      -4.520   0.360   0.430  1.00  0.00           O  
HETATM   19  C11 UNL     1      -5.642  -0.162   1.072  1.00  0.00           C  
HETATM   20  O9  UNL     1      -5.976   0.642   2.125  1.00  0.00           O  
HETATM   21  C12 UNL     1      -6.587   1.825   1.861  1.00  0.00           C  
HETATM   22  C13 UNL     1      -7.971   1.819   2.518  1.00  0.00           C  
HETATM   23  O10 UNL     1      -7.846   1.640   3.886  1.00  0.00           O  
HETATM   24  C14 UNL     1      -6.753   2.172   0.405  1.00  0.00           C  
HETATM   25  O11 UNL     1      -7.770   3.129   0.337  1.00  0.00           O  
HETATM   26  C15 UNL     1      -7.194   0.993  -0.424  1.00  0.00           C  
HETATM   27  O12 UNL     1      -8.560   1.033  -0.655  1.00  0.00           O  
HETATM   28  C16 UNL     1      -6.819  -0.326   0.166  1.00  0.00           C  
HETATM   29  O13 UNL     1      -6.619  -1.311  -0.803  1.00  0.00           O  
HETATM   30  C17 UNL     1      -2.416   0.441  -1.561  1.00  0.00           C  
HETATM   31  O14 UNL     1      -3.614   1.124  -1.733  1.00  0.00           O  
HETATM   32  C18 UNL     1      -2.387  -0.793  -2.432  1.00  0.00           C  
HETATM   33  O15 UNL     1      -3.274  -1.749  -1.947  1.00  0.00           O  
HETATM   34  C19 UNL     1      -0.996  -1.368  -2.362  1.00  0.00           C  
HETATM   35  O16 UNL     1      -0.257  -0.655  -3.339  1.00  0.00           O  
HETATM   36  C20 UNL     1       2.740  -2.218  -1.687  1.00  0.00           C  
HETATM   37  O17 UNL     1       1.917  -2.701  -2.693  1.00  0.00           O  
HETATM   38  C21 UNL     1       4.095  -2.911  -1.975  1.00  0.00           C  
HETATM   39  O18 UNL     1       3.882  -4.286  -1.832  1.00  0.00           O  
HETATM   40  C22 UNL     1       5.134  -2.468  -1.005  1.00  0.00           C  
HETATM   41  O19 UNL     1       6.350  -2.393  -1.679  1.00  0.00           O  
HETATM   42  C23 UNL     1       6.835   0.655   1.861  1.00  0.00           C  
HETATM   43  O20 UNL     1       7.924   0.204   1.121  1.00  0.00           O  
HETATM   44  C24 UNL     1       6.351   2.020   1.419  1.00  0.00           C  
HETATM   45  O21 UNL     1       7.071   3.051   2.011  1.00  0.00           O  
HETATM   46  H1  UNL     1       4.796   4.295   2.246  1.00  0.00           H  
HETATM   47  H2  UNL     1       3.059   2.960   1.596  1.00  0.00           H  
HETATM   48  H3  UNL     1       3.980   2.670   0.027  1.00  0.00           H  
HETATM   49  H4  UNL     1       4.884   2.360   2.947  1.00  0.00           H  
HETATM   50  H5  UNL     1       5.780  -1.126   3.434  1.00  0.00           H  
HETATM   51  H6  UNL     1       6.517  -2.015   2.106  1.00  0.00           H  
HETATM   52  H7  UNL     1       3.718  -1.672   2.750  1.00  0.00           H  
HETATM   53  H8  UNL     1       3.863  -1.272   0.199  1.00  0.00           H  
HETATM   54  H9  UNL     1       2.695  -0.467  -2.892  1.00  0.00           H  
HETATM   55  H10 UNL     1       2.200  -0.113   0.133  1.00  0.00           H  
HETATM   56  H11 UNL     1       2.179   1.111  -1.122  1.00  0.00           H  
HETATM   57  H12 UNL     1       0.212  -2.026  -0.778  1.00  0.00           H  
HETATM   58  H13 UNL     1      -1.874   0.955   0.405  1.00  0.00           H  
HETATM   59  H14 UNL     1      -3.227  -0.530   1.669  1.00  0.00           H  
HETATM   60  H15 UNL     1      -3.688  -1.540   0.303  1.00  0.00           H  
HETATM   61  H16 UNL     1      -5.348  -1.159   1.535  1.00  0.00           H  
HETATM   62  H17 UNL     1      -6.003   2.636   2.354  1.00  0.00           H  
HETATM   63  H18 UNL     1      -8.474   2.819   2.390  1.00  0.00           H  
HETATM   64  H19 UNL     1      -8.653   1.095   2.025  1.00  0.00           H  
HETATM   65  H20 UNL     1      -7.583   2.517   4.262  1.00  0.00           H  
HETATM   66  H21 UNL     1      -5.841   2.656  -0.001  1.00  0.00           H  
HETATM   67  H22 UNL     1      -8.467   2.935  -0.313  1.00  0.00           H  
HETATM   68  H23 UNL     1      -6.684   1.095  -1.423  1.00  0.00           H  
HETATM   69  H24 UNL     1      -8.726   1.364  -1.570  1.00  0.00           H  
HETATM   70  H25 UNL     1      -7.668  -0.700   0.790  1.00  0.00           H  
HETATM   71  H26 UNL     1      -6.182  -2.102  -0.370  1.00  0.00           H  
HETATM   72  H27 UNL     1      -1.614   1.152  -1.877  1.00  0.00           H  
HETATM   73  H28 UNL     1      -3.559   2.064  -1.436  1.00  0.00           H  
HETATM   74  H29 UNL     1      -2.626  -0.538  -3.498  1.00  0.00           H  
HETATM   75  H30 UNL     1      -3.320  -2.549  -2.516  1.00  0.00           H  
HETATM   76  H31 UNL     1      -0.964  -2.424  -2.629  1.00  0.00           H  
HETATM   77  H32 UNL     1      -0.509  -1.076  -4.217  1.00  0.00           H  
HETATM   78  H33 UNL     1       2.373  -2.571  -0.706  1.00  0.00           H  
HETATM   79  H34 UNL     1       1.494  -3.557  -2.475  1.00  0.00           H  
HETATM   80  H35 UNL     1       4.367  -2.705  -3.028  1.00  0.00           H  
HETATM   81  H36 UNL     1       3.464  -4.676  -2.624  1.00  0.00           H  
HETATM   82  H37 UNL     1       5.285  -3.117  -0.145  1.00  0.00           H  
HETATM   83  H38 UNL     1       6.885  -1.688  -1.291  1.00  0.00           H  
HETATM   84  H39 UNL     1       6.961   0.568   2.953  1.00  0.00           H  
HETATM   85  H40 UNL     1       8.293   0.872   0.519  1.00  0.00           H  
HETATM   86  H41 UNL     1       6.399   2.043   0.314  1.00  0.00           H  
HETATM   87  H42 UNL     1       7.974   2.713   2.290  1.00  0.00           H  
CONECT    1    2   46
CONECT    2    3   47   48
CONECT    3    4   44   49
CONECT    4    5
CONECT    5    6    8   42
CONECT    6    7   50   51
CONECT    7   52
CONECT    8    9
CONECT    9   10   40   53
CONECT   10   11
CONECT   11   12   36   54
CONECT   12   13   55   56
CONECT   13   14
CONECT   14   15   34   57
CONECT   15   16
CONECT   16   17   30   58
CONECT   17   18   59   60
CONECT   18   19
CONECT   19   20   28   61
CONECT   20   21
CONECT   21   22   24   62
CONECT   22   23   63   64
CONECT   23   65
CONECT   24   25   26   66
CONECT   25   67
CONECT   26   27   28   68
CONECT   27   69
CONECT   28   29   70
CONECT   29   71
CONECT   30   31   32   72
CONECT   31   73
CONECT   32   33   34   74
CONECT   33   75
CONECT   34   35   76
CONECT   35   77
CONECT   36   37   38   78
CONECT   37   79
CONECT   38   39   40   80
CONECT   39   81
CONECT   40   41   82
CONECT   41   83
CONECT   42   43   44   84
CONECT   43   85
CONECT   44   45   86
CONECT   45   87
END

HMDB0003553
     RDKit          3D
Stachyose
 87 90  0  0  0  0  0  0  0  0999 V2000
    4.6087    4.2034    1.2677 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0442    2.9213    1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9192    1.9760    1.8857 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5184    0.6794    1.8266 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5574   -0.1550    1.4926 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6197   -1.3930    2.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -2.1117    2.2544 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7095   -0.4649    0.1840 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7058   -1.0891   -0.4881 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1844   -0.3310   -1.5314 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630   -0.7398   -1.8322 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8825   -0.0047   -0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5900   -0.0705   -1.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934   -1.0493   -1.0412 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2120   -0.9150    0.0157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1859    0.0147   -0.1541 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4285   -0.4968    0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5197    0.3596    0.4299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6425   -0.1616    1.0720 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9762    0.6420    2.1250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5874    1.8251    1.8610 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9710    1.8194    2.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8463    1.6399    3.8864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7534    2.1716    0.4046 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7697    3.1285    0.3369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1935    0.9934   -0.4236 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5600    1.0326   -0.6553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8194   -0.3256    0.1663 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6188   -1.3113   -0.8034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4158    0.4406   -1.5609 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6136    1.1240   -1.7329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3872   -0.7933   -2.4320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2742   -1.7491   -1.9469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9963   -1.3680   -2.3620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2566   -0.6552   -3.3388 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7399   -2.2175   -1.6866 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9169   -2.7013   -2.6927 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0948   -2.9113   -1.9751 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8817   -4.2856   -1.8322 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1342   -2.4678   -1.0052 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3499   -2.3926   -1.6792 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8348    0.6549    1.8606 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9239    0.2035    1.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3512    2.0199    1.4194 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0711    3.0509    2.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7958    4.2953    2.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0586    2.9601    1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9796    2.6704    0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8838    2.3598    2.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7804   -1.1264    3.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169   -2.0152    2.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7179   -1.6718    2.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8635   -1.2720    0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6955   -0.4667   -2.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2002   -0.1130    0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1793    1.1108   -1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2122   -2.0258   -0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8739    0.9554    0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2271   -0.5299    1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6881   -1.5396    0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3483   -1.1593    1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0031    2.6360    2.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4738    2.8185    2.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6534    1.0955    2.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5834    2.5165    4.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8412    2.6558   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4673    2.9348   -0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6845    1.0951   -1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7258    1.3641   -1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6685   -0.6995    0.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1822   -2.1023   -0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6137    1.1521   -1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5591    2.0639   -1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6262   -0.5381   -3.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3200   -2.5490   -2.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9642   -2.4238   -2.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086   -1.0761   -4.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3735   -2.5708   -0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4944   -3.5566   -2.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3666   -2.7047   -3.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4639   -4.6761   -2.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2847   -3.1169   -0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8848   -1.6876   -1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9608    0.5682    2.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2933    0.8723    0.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3989    2.0432    0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9741    2.7134    2.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 16 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
  5 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44  3  1  0
 40  9  1  0
 34 14  1  0
 28 19  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  1
  6 50  1  0
  6 51  1  0
  7 52  1  0
  9 53  1  1
 11 54  1  6
 12 55  1  0
 12 56  1  0
 14 57  1  1
 16 58  1  1
 17 59  1  0
 17 60  1  0
 19 61  1  1
 21 62  1  1
 22 63  1  0
 22 64  1  0
 23 65  1  0
 24 66  1  6
 25 67  1  0
 26 68  1  6
 27 69  1  0
 28 70  1  1
 29 71  1  0
 30 72  1  6
 31 73  1  0
 32 74  1  6
 33 75  1  0
 34 76  1  6
 35 77  1  0
 36 78  1  1
 37 79  1  0
 38 80  1  6
 39 81  1  0
 40 82  1  1
 41 83  1  0
 42 84  1  1
 43 85  1  0
 44 86  1  6
 45 87  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
alpha-D-Galp-(1->6)-alpha-D-galp-(1->6)-alpha-D-GLCP-(12)-beta-D-fruf	ChEBI
O-alpha-D-Galactopyranosyl-(1->6)O-alpha-D-galactopyranosyl-(1->6)O-alpha-D-galactopyranosyl-beta-D-fructofuranoside	ChEBI
a-D-Galp-(1->6)-a-D-galp-(1->6)-a-D-GLCP-(12)-b-D-fruf	Generator
Α-D-galp-(1->6)-α-D-galp-(1->6)-α-D-GLCP-(12)-β-D-fruf	Generator
O-a-D-Galactopyranosyl-(1->6)O-a-D-galactopyranosyl-(1->6)O-a-D-galactopyranosyl-b-D-fructofuranoside	Generator
O-Α-D-galactopyranosyl-(1->6)O-α-D-galactopyranosyl-(1->6)O-α-D-galactopyranosyl-β-D-fructofuranoside	Generator
beta-D-Fructofuranosyl O-alpha-D-galactopyranosyl-(1->6)-O-alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside	HMDB
D-Stachyose	HMDB
Β-D-fructofuranosyl O-α-D-galactopyranosyl-(1→6)-O-α-D-galactopyranosyl-(1→6)-α-D-glucopyranoside	HMDB
Stachyose	HMDB

Chemical Formula

C₂₄H₄₂O₂₁

Average Molecular Weight

666.5777

Monoisotopic Molecular Weight

666.221858406

IUPAC Name

(2S,3R,4S,5R,6R)-2-{[(2R,3R,4S,5R,6S)-6-{[(2R,3S,4S,5R,6R)-6-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

470-55-3

SMILES

OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1

InChI Key

UQZIYBXSHAGNOE-XNSRJBNMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
C-glycosyl compound
Glycosyl compound
O-glycosyl compound
Ketal
Oxane
Tetrahydrofuran
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Primary alcohol
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

tetrasaccharide (CHEBI:17164 )
raffinose family oligosaccharide (CHEBI:17164 )

Ontology

Not Available

Prostate (HMDB: HMDB0003553)

Cellular substructure

Cytoplasm (HMDB: HMDB0003553)

Source

Endogenous

Endogenous (HMDB: HMDB0003553)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Naturally occurring process

Biological process

Biochemical pathway

Disease pathway

Galactosemia (PathBank: SMP0120479)

Metabolic pathway

Galactose Metabolism (PathBank: SMP0087225)

Role

Biological role

Flatugenic (HMDB: HMDB0003553)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	1044.20 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	1000000 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	-2.880 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	Baker	226.667	30932474
[M-H]-	MetCCS_train_neg	221.119	30932474
[M-H]-	Not Available	221.119	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000398

Predicted Molecular Properties

Property	Value	Source
Water Solubility	411 g/L	ALOGPS
logP	-2.9	ALOGPS
logP	-8.1	ChemAxon
logS	-0.21	ALOGPS
pKa (Strongest Acidic)	11.63	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	347.83 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	133.6 m³·mol⁻¹	ChemAxon
Polarizability	61.61 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	229.295	30932474
DeepCCS	[M-H]-	227.571	30932474
DeepCCS	[M-2H]-	261.604	30932474
DeepCCS	[M+Na]+	235.499	30932474
AllCCS	[M+H]+	235.6	32859911
AllCCS	[M+H-H2O]+	235.1	32859911
AllCCS	[M+NH4]+	236.0	32859911
AllCCS	[M+Na]+	236.1	32859911
AllCCS	[M-H]-	226.7	32859911
AllCCS	[M+Na-2H]-	228.0	32859911
AllCCS	[M+HCOO]-	229.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Stachyose	OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	3681.4	Standard polar	33892256
Stachyose	OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	5021.5	Standard non polar	33892256
Stachyose	OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	5490.1	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 - Stachyose GC-MS (Non-derivatized) - 70eV, Positive	splash10-0k9b-5402129000-61642294535e87144940	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stachyose GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stachyose GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stachyose GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stachyose GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stachyose GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stachyose GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stachyose GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stachyose GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stachyose GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stachyose GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stachyose GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stachyose GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stachyose GC-MS (TMS_1_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stachyose GC-MS (TMS_1_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stachyose GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stachyose GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stachyose GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stachyose GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stachyose GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stachyose GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stachyose GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stachyose GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stachyose GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stachyose GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Stachyose Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-014i-0000009000-d94a236a9a5a6bd5c972	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Stachyose Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-017i-1828209000-9199e7c55d37d011eac1	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Stachyose Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-000i-7912000000-8a80b033b9a4ea01bc8e	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Stachyose 35V, Negative-QTOF	splash10-00ar-7915000000-788f6809791936fee494	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Stachyose 10V, Negative-QTOF	splash10-014i-0000009000-e38a72ceefebbe0bb3da	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Stachyose 40V, Negative-QTOF	splash10-0040-4915000000-fba1f7d256aa66bf110e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Stachyose 20V, Negative-QTOF	splash10-014i-0101009000-c01c60a83d955171e974	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stachyose 10V, Positive-QTOF	splash10-01q9-0900000000-9a4d05616e9796aaf3a5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stachyose 20V, Positive-QTOF	splash10-03ei-0902200000-8724dec2357b4a940fed	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stachyose 40V, Positive-QTOF	splash10-03dl-8900000000-8bb4399ade337d2bf2e0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stachyose 10V, Negative-QTOF	splash10-03di-2900001000-02f4bb852a9d5309ddf5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stachyose 20V, Negative-QTOF	splash10-01t9-1900000000-0f98c8c4de6b8e4eea1e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stachyose 40V, Negative-QTOF	splash10-002e-5910000000-10e95551d72e06a4af9b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stachyose 10V, Positive-QTOF	splash10-02u1-0703129000-d54a2da09fac24cd6697	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stachyose 20V, Positive-QTOF	splash10-0lxt-3900012000-690517e60a43f657f5e8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stachyose 40V, Positive-QTOF	splash10-052e-9402110000-47e64f8f36cdc20b3a22	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stachyose 10V, Negative-QTOF	splash10-02ti-0500329000-3cc0bae4bdfdb007458f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stachyose 20V, Negative-QTOF	splash10-0a4i-9300155000-4c88b7187013b314fab9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stachyose 40V, Negative-QTOF	splash10-004l-9400010000-76e554af98beaaf0d8f5	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	2012-12-05	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	2012-12-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Prostate

Pathways

Name	SMPDB/PathBank	KEGG
Galactose Metabolism
Galactosemia		Not Available

Normal Concentrations

Not Available

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Stachyose

METLIN ID

6951

PubChem Compound

439531

PDB ID

Not Available

ChEBI ID

17164

Food Biomarker Ontology

Not Available

VMH ID

STYS

MarkerDB ID

Not Available

Good Scents ID

rw1698711

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Sreekumar A, Poisson LM, Rajendiran TM, Khan AP, Cao Q, Yu J, Laxman B, Mehra R, Lonigro RJ, Li Y, Nyati MK, Ahsan A, Kalyana-Sundaram S, Han B, Cao X, Byun J, Omenn GS, Ghosh D, Pennathur S, Alexander DC, Berger A, Shuster JR, Wei JT, Varambally S, Beecher C, Chinnaiyan AM: Metabolomic profiles delineate potential role for sarcosine in prostate cancer progression. Nature. 2009 Feb 12;457(7231):910-4. doi: 10.1038/nature07762. [PubMed:19212411 ]
Sandrin MS, Vaughan HA, Dabkowski PL, McKenzie IF: Anti-pig IgM antibodies in human serum react predominantly with Gal(alpha 1-3)Gal epitopes. Proc Natl Acad Sci U S A. 1993 Dec 1;90(23):11391-5. [PubMed:7504304 ]
Wiesmann UN, Rose-Beutler B, Schluchter R: Leguminosae in the diet: the raffinose-stachyose question. Eur J Pediatr. 1995;154(7 Suppl 2):S93-6. [PubMed:7671975 ]
Charlwood J, Clayton P, Keir G, Mian N, Winchester B: Defective galactosylation of serum transferrin in galactosemia. Glycobiology. 1998 Apr;8(4):351-7. [PubMed:9499382 ]
(). Lewis blood groups of breastfeeding women tested serologically and by chromatographic analysis of human milk oligosaccharides. Thurl, S., Henker, J., Siegel, M., Tovar, K., Sawatzki, G. Milchwissenschaft (1998), 53(3), 127-129. Publisher: VV-GmbH Volkswirtschaftlicher Verlag, CODEN: MILCAD ISSN: 0026-3788. .

Enzymes

Enzyme Details

1. Alpha-galactosidase A

General function:: Involved in catalytic activity
Specific function:: Not Available
Gene Name:: GLA
Uniprot ID:: P06280
Molecular weight:: Not Available

Reactions

Stachyose + Water → Raffinose + beta-D-Galactose	details

Showing metabocard for Stachyose (HMDB0003553)

MOL for HMDB0003553 (Stachyose)

3D MOL for HMDB0003553 (Stachyose)

3D SDF for HMDB0003553 (Stachyose)

3D-SDF for HMDB0003553 (Stachyose)

PDB for HMDB0003553 (Stachyose)

3D PDB for HMDB0003553 (Stachyose)

SMILES for HMDB0003553 (Stachyose)

INCHI for HMDB0003553 (Stachyose)

Structure for HMDB0003553 (Stachyose)

3D Structure for HMDB0003553 (Stachyose)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions