MiMeDB: Showing metabocard for Stachyose (MMDBc0000247)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-10-27 23:41:14 UTC

Update Date

2024-04-30 19:31:39 UTC

Metabolite ID

MMDBc0000247

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
   -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
> <DATABASE_ID>
MMDBc0000247

> <DATABASE_NAME>
MIME

> <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
    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
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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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   -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
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   -5.6425   -0.1616    1.0720 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -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
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   -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
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   -3.6136    1.1240   -1.7329 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
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    2.6955   -0.4667   -2.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2122   -2.0258   -0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
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   -0.5086   -1.0761   -4.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 13 14  1  0
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 16 30  1  0
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 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
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 44  3  1  0
 40  9  1  0
 34 14  1  0
 28 19  1  0
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 11 54  1  6
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 23 65  1  0
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 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
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 41 83  1  0
 42 84  1  1
 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

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

Molecular Formula

C₂₄H₄₂O₂₁

Average Mass

666.5777

Monoisotopic Mass

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 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0k9b-5402129000-61642294535e87144940	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_13) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_14) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-014i-0000009000-d94a236a9a5a6bd5c972	2012-07-25	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-017i-1828209000-9199e7c55d37d011eac1	2012-07-25	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-000i-7912000000-8a80b033b9a4ea01bc8e	2012-07-25	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-00ar-7915000000-788f6809791936fee494	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000009000-e38a72ceefebbe0bb3da	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0040-4915000000-fba1f7d256aa66bf110e	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0101009000-c01c60a83d955171e974	2021-09-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01q9-0900000000-9a4d05616e9796aaf3a5	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03ei-0902200000-8724dec2357b4a940fed	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03dl-8900000000-8bb4399ade337d2bf2e0	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-2900001000-02f4bb852a9d5309ddf5	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01t9-1900000000-0f98c8c4de6b8e4eea1e	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002e-5910000000-10e95551d72e06a4af9b	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-02u1-0703129000-d54a2da09fac24cd6697	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0lxt-3900012000-690517e60a43f657f5e8	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052e-9402110000-47e64f8f36cdc20b3a22	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-02ti-0500329000-3cc0bae4bdfdb007458f	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9300155000-4c88b7187013b314fab9	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004l-9400010000-76e554af98beaaf0d8f5	2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)		2012-12-05	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)		2012-12-05	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Feces
Prostate

Tissue Locations

Prostate

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0192361	Alpha-galactosidase A	Enzyme	P06280	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0007146	Stachyose	D-Galactose	Not Available		VMH	30371894

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Firmicutes	188	Human ; Human feces; Goat feces; Sheep feces; Human pleural fluid plaque; Pig ; Human stool; Human saliva	Microbial culture; Metabolic reconstruction
Bacteria	Proteobacteria	47	Human ; Human sputum; Human subgingival plaque; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Microbial culture; Metabolic reconstruction
Bacteria	Actinobacteria	59	Human feces; Human pleural fluid plaque; Human dental plaque; Human ; Human nasopharyngeal swab; Human supragingival plaque; Human mucosa; Human subgingival plaque	Metabolic reconstruction
Bacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria	Bacteroidetes	84	Human feces; Human appendix biopsy; Human ; Human stool; Human saliva; Human gastric fluid; Human urine	Metabolic reconstruction
Bacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Bacteria	Fusobacteria	3	Human feces; Human	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB
Human Prostate	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597

External Links

HMDB ID

HMDB0003553

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

References

Synthesis Reference

Not Available

General References

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. doi: 10.1073/pnas.90.23.11391. [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. doi: 10.1007/BF02143812. [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. doi: 10.1093/glycob/8.4.351. [PubMed:9499382 ]
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 ]
Thurl, S., Henker, J., Siegel, M., Tovar, K., Sawatzki, G. Milchwissenschaft (1998). 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. VV-GmbH Volkswirtschaftlicher Verlag.

Showing metabocard for Stachyose (MMDBc0000247)

MOL for #<Metabolite:0x00007fed1574d880>

3D MOL for #<Metabolite:0x00007fed1574d880>

3D SDF for #<Metabolite:0x00007fed1574d880>

3D-SDF for #<Metabolite:0x00007fed1574d880>

PDB for #<Metabolite:0x00007fed1574d880>

3D PDB for #<Metabolite:0x00007fed1574d880>

SMILES for #<Metabolite:0x00007fed1574d880>

INCHI for #<Metabolite:0x00007fed1574d880>

Structure for #<Metabolite:0x00007fed1574d880>

3D Structure for #<Metabolite:0x00007fed1574d880>