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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:40:56 UTC

Update Date

2021-09-26 23:00:52 UTC

HMDB ID

HMDB0249797

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cellulose hydroxyethylate

Description

Hydroxyethyl cellulose belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Hydroxyethyl cellulose is a drug which is used for alleviating surface irritation in topical ocular administrations, such as artificial tear solutions. hydroxyethyl cellulose is also found in topical formulations to aid in more efficient drug diffusion across the membranes. . Hydroxyethyl cellulose is an extremely weak basic (essentially neutral) compound (based on its pKa). Amongst other similar chemicals, it is often used as slime (and gunge, in the UK), a gooey substance often used on television and in fundraising events which is poured over individuals with the aim of causing embarrassment. Hydroxyethyl cellulose and methyl cellulose are frequently used with hydrophobic drugs in capsule formulations, to improve the drugs' dissolution in the gastrointestinal fluids. This process is known as hydrophilization. It is widely used in cosmetics, cleaning solutions, and other household products. It is also a key ingredient in the formation of big bubbles as it possesses the ability to dissolve in water but also provide structural strength to the soap bubble. Hydroxyethyl cellulose, also known by the trade name Natrosol, is a gelling and thickening agent derived from cellulose. Hydroxyethyl cellulose is also used extensively in the oil & gas industry as a drilling mud additive under the name HEC.Hydroxyethyl cellulose is one of the main ingredients in the personal lubricant KY Jelly. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cellulose hydroxyethylate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cellulose hydroxyethylate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652305111718482D          

 55 56  0  0  0  0            999 V2000
   -2.1434    4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0933    2.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    4.3312    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  7  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
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 16 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 14 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
  9 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
  8 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
  7 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
  2 55  1  0  0  0  0
M  END

HMDB0249797
     RDKit          3D
Cellulose hydroxyethylate
125126  0  0  0  0  0  0  0  0999 V2000
    3.6550    1.9414   -1.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8733    3.0978   -0.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3508    4.2615   -1.3568 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2353    2.7313    0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9040    2.4389    0.3966 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1363    3.4242   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646    3.2440    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9208    2.1930   -0.6131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0631    1.0420    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0836    0.2581   -0.1493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2271   -0.9099   -0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5335   -2.1082   -0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056   -2.3038    0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182   -1.3588    0.9258 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1809   -1.5888    1.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -1.5759    3.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6017   -1.9838    4.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037   -0.3003    3.5617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4175   -3.1809   -0.6185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7281   -3.2835   -1.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3908   -3.8365   -2.6357 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0715   -5.1098   -3.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043   -5.6397   -3.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204   -5.6829   -2.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6561   -4.8008   -4.8647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1175   -2.0497   -2.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4392   -1.6610   -2.5363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0253   -1.5645   -3.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4712   -1.1535   -3.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6576    0.2504   -3.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2669   -2.0362   -3.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2158   -0.8282   -2.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217   -1.1549   -2.7569 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754   -0.3904   -3.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9304   -0.9674   -4.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5119   -0.1710   -5.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8191   -1.0177   -3.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6499    1.1603    1.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7931    0.4468    1.5914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9866   -0.1783    2.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0950   -1.2845    3.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2291   -2.5217    2.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8079   -0.8711    3.3316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1883    2.6383    1.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520    2.8266    0.3603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2028    3.3086    0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2284    2.5185    1.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5387    3.3164    1.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4935    1.2920    0.6110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8811    3.4442    1.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0228    2.9203    2.3356 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2520    3.8783    3.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1678    3.3386    4.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5561    2.1615    5.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053    2.9371    3.9106 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7834    1.3718   -1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5333    2.3269   -2.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5422    1.2689   -1.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9948    3.2107   -0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4418    4.2230   -2.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8184    1.9233    0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4280    3.6268    1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4102    4.4191    0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3758    3.4876   -1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7303    4.1589   -0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9165    0.4779   -0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3673   -1.1064   -0.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -2.3609   -1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8216   -3.3132    0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6782   -2.3757    1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9508   -0.7510    1.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8117   -2.5046    1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7644   -2.3448    3.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0978   -2.3564    5.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2313   -2.8223    3.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2562   -1.1438    4.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7737    0.1915    4.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747   -4.0006   -2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8022   -5.0105   -3.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1668   -5.7185   -2.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799   -6.6403   -4.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0850   -4.8042   -2.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366   -5.6399   -1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9603   -6.6245   -2.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5641   -4.4179   -4.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8813   -2.1904   -3.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8786   -2.5155   -4.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4820   -0.7668   -4.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8311   -1.1652   -4.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4784    0.7923   -3.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7047    0.8113   -3.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9531    0.2317   -2.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7092   -2.3518   -2.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7309    0.0212   -2.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6472    0.6513   -3.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483   -0.4387   -4.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8125   -2.0241   -4.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1053   -0.5942   -6.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6212   -0.3386   -5.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2662    0.9009   -5.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7387   -0.8363   -3.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9078    1.1049    2.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0894   -0.5156    2.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9567    0.5663    3.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4783   -1.6197    4.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1830   -3.0287    2.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2610   -2.3115    1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6461    2.8168    2.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7161    3.8808    2.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4157    2.6313    0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2186    1.3763   -0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083    4.5190    1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3403    4.1166    5.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240    1.4819    4.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3603    2.3479    3.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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  6  7  1  0
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 55125  1  0
M  END

  Mrv1652305111718482D          

 55 56  0  0  0  0            999 V2000
   -2.1434    4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0933    2.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8578   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5723    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    4.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    4.3312    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  7  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
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 16 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 14 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
  9 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
  8 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
  7 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
  2 55  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249797

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)COCC1OC(OC2C(COCC(C)O)OC(OCC(C)O)C(OCC(C)O)C2OCC(C)O)C(OCC(C)O)C(OCC(C)O)C1OCC(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C36H70O19/c1-19(37)9-45-17-27-29(47-11-21(3)39)31(48-12-22(4)40)34(51-15-25(7)43)36(54-27)55-30-28(18-46-10-20(2)38)53-35(52-16-26(8)44)33(50-14-24(6)42)32(30)49-13-23(5)41/h19-44H,9-18H2,1-8H3

> <INCHI_KEY>
DFJVHKAPIXJTSC-UHFFFAOYSA-N

> <FORMULA>
C36H70O19

> <MOLECULAR_WEIGHT>
806.937

> <EXACT_MASS>
806.451130034

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
87.56483129952528

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{[3,4,5-tris(2-hydroxypropoxy)-6-{[4,5,6-tris(2-hydroxypropoxy)-2-[(2-hydroxypropoxy)methyl]oxan-3-yl]oxy}oxan-2-yl]methoxy}propan-2-ol

> <ALOGPS_LOGP>
-1.14

> <JCHEM_LOGP>
-1.746578733000001

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.308113148824738

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.949090142377614

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8628589158155773

> <JCHEM_POLAR_SURFACE_AREA>
263.36999999999995

> <JCHEM_REFRACTIVITY>
192.0351000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{[3,4,5-tris(2-hydroxypropoxy)-6-{[4,5,6-tris(2-hydroxypropoxy)-2-[(2-hydroxypropoxy)methyl]oxan-3-yl]oxy}oxan-2-yl]methoxy}propan-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249797
     RDKit          3D
Cellulose hydroxyethylate
125126  0  0  0  0  0  0  0  0999 V2000
    3.6550    1.9414   -1.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8733    3.0978   -0.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3508    4.2615   -1.3568 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2353    2.7313    0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9040    2.4389    0.3966 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1363    3.4242   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646    3.2440    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9208    2.1930   -0.6131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0631    1.0420    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0836    0.2581   -0.1493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2271   -0.9099   -0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5335   -2.1082   -0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056   -2.3038    0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182   -1.3588    0.9258 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1809   -1.5888    1.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -1.5759    3.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6017   -1.9838    4.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037   -0.3003    3.5617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4175   -3.1809   -0.6185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7281   -3.2835   -1.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3908   -3.8365   -2.6357 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0715   -5.1098   -3.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043   -5.6397   -3.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204   -5.6829   -2.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6561   -4.8008   -4.8647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1175   -2.0497   -2.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4392   -1.6610   -2.5363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0253   -1.5645   -3.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4712   -1.1535   -3.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6576    0.2504   -3.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2669   -2.0362   -3.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2158   -0.8282   -2.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217   -1.1549   -2.7569 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754   -0.3904   -3.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9304   -0.9674   -4.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5119   -0.1710   -5.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8191   -1.0177   -3.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6499    1.1603    1.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7931    0.4468    1.5914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9866   -0.1783    2.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0950   -1.2845    3.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2291   -2.5217    2.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0228    2.9203    2.3356 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1678    3.3386    4.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7387   -0.8363   -3.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3603    2.3479    3.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 11-MAY-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-MAY-17         0                                  
HETATM    1  C   UNK     0      -4.001   8.085   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   7.315   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   5.775   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.334   5.005   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.334   3.465   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   2.695   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.465   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   2.695   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.155   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   0.385   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000   1.155   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.334  -1.155   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.000  -1.925   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -3.465   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.334  -4.235   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.667  -3.465   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667  -1.925   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -1.155   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.334   0.385   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.667   1.155   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   2.695   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.041   4.102   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.001   3.465   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.001  -1.155   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.335  -1.925   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.668  -1.155   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.002  -1.925   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.668   0.385   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -4.001  -4.235   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.001  -5.775   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.335  -6.545   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.335  -8.085   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.668  -5.775   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.334  -4.235   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.667  -3.465   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.001  -4.235   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335  -3.465   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.668  -4.235   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.335  -1.925   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       4.001   0.385   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.335   1.155   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.668   0.385   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.002   1.155   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.668  -1.155   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       4.001   3.465   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       4.001   5.005   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.335   5.775   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.335   7.315   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       6.668   5.005   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       1.334   5.005   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       2.667   5.775   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.667   7.315   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.334   8.085   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       4.001   8.085   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -1.334   8.085   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   55                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8   50                                                  
CONECT    8    7    9   45                                                  
CONECT    9    8   10   40                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10    6                                                       
CONECT   12   10   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   34                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   29                                                  
CONECT   17   16   18   24                                                  
CONECT   18   17   13   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   17   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   16   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   14   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40    9   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45    8   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50    7   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55    2                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  112    0
END

COMPND    HMDB0249797
HETATM    1  C1  UNL     1       3.655   1.941  -1.822  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.873   3.098  -0.839  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.351   4.262  -1.357  1.00  0.00           O  
HETATM    4  C3  UNL     1       3.235   2.731   0.455  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.904   2.439   0.397  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.136   3.424  -0.087  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.365   3.244   0.009  1.00  0.00           C  
HETATM    8  O3  UNL     1      -0.921   2.193  -0.613  1.00  0.00           O  
HETATM    9  C6  UNL     1      -1.063   1.042   0.056  1.00  0.00           C  
HETATM   10  O4  UNL     1       0.084   0.258  -0.149  1.00  0.00           O  
HETATM   11  C7  UNL     1      -0.227  -0.910  -0.763  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.534  -2.108  -0.474  1.00  0.00           C  
HETATM   13  C9  UNL     1       1.306  -2.304   0.766  1.00  0.00           C  
HETATM   14  O5  UNL     1       2.318  -1.359   0.926  1.00  0.00           O  
HETATM   15  C10 UNL     1       3.181  -1.589   1.951  1.00  0.00           C  
HETATM   16  C11 UNL     1       2.588  -1.576   3.320  1.00  0.00           C  
HETATM   17  C12 UNL     1       3.602  -1.984   4.377  1.00  0.00           C  
HETATM   18  O6  UNL     1       2.104  -0.300   3.562  1.00  0.00           O  
HETATM   19  O7  UNL     1      -0.417  -3.181  -0.619  1.00  0.00           O  
HETATM   20  C13 UNL     1      -0.728  -3.283  -1.978  1.00  0.00           C  
HETATM   21  O8  UNL     1       0.391  -3.837  -2.636  1.00  0.00           O  
HETATM   22  C14 UNL     1       0.071  -5.110  -3.122  1.00  0.00           C  
HETATM   23  C15 UNL     1       1.304  -5.640  -3.821  1.00  0.00           C  
HETATM   24  C16 UNL     1       2.420  -5.683  -2.779  1.00  0.00           C  
HETATM   25  O9  UNL     1       1.656  -4.801  -4.865  1.00  0.00           O  
HETATM   26  C17 UNL     1      -1.117  -2.050  -2.682  1.00  0.00           C  
HETATM   27  O10 UNL     1      -2.439  -1.661  -2.536  1.00  0.00           O  
HETATM   28  C18 UNL     1      -3.025  -1.565  -3.773  1.00  0.00           C  
HETATM   29  C19 UNL     1      -4.471  -1.153  -3.737  1.00  0.00           C  
HETATM   30  C20 UNL     1      -4.658   0.250  -3.227  1.00  0.00           C  
HETATM   31  O11 UNL     1      -5.267  -2.036  -3.034  1.00  0.00           O  
HETATM   32  C21 UNL     1      -0.216  -0.828  -2.320  1.00  0.00           C  
HETATM   33  O12 UNL     1       1.022  -1.155  -2.757  1.00  0.00           O  
HETATM   34  C22 UNL     1       1.575  -0.390  -3.747  1.00  0.00           C  
HETATM   35  C23 UNL     1       2.930  -0.967  -4.098  1.00  0.00           C  
HETATM   36  C24 UNL     1       3.512  -0.171  -5.245  1.00  0.00           C  
HETATM   37  O13 UNL     1       3.819  -1.018  -3.058  1.00  0.00           O  
HETATM   38  C25 UNL     1      -1.650   1.160   1.406  1.00  0.00           C  
HETATM   39  O14 UNL     1      -2.793   0.447   1.591  1.00  0.00           O  
HETATM   40  C26 UNL     1      -2.987  -0.178   2.755  1.00  0.00           C  
HETATM   41  C27 UNL     1      -2.095  -1.284   3.185  1.00  0.00           C  
HETATM   42  C28 UNL     1      -2.229  -2.522   2.314  1.00  0.00           C  
HETATM   43  O15 UNL     1      -0.808  -0.871   3.332  1.00  0.00           O  
HETATM   44  C29 UNL     1      -2.188   2.638   1.468  1.00  0.00           C  
HETATM   45  O16 UNL     1      -2.952   2.827   0.360  1.00  0.00           O  
HETATM   46  C30 UNL     1      -4.203   3.309   0.475  1.00  0.00           C  
HETATM   47  C31 UNL     1      -5.228   2.518   1.217  1.00  0.00           C  
HETATM   48  C32 UNL     1      -6.539   3.316   1.128  1.00  0.00           C  
HETATM   49  O17 UNL     1      -5.494   1.292   0.611  1.00  0.00           O  
HETATM   50  C33 UNL     1      -0.881   3.444   1.384  1.00  0.00           C  
HETATM   51  O18 UNL     1      -0.023   2.920   2.336  1.00  0.00           O  
HETATM   52  C34 UNL     1       0.252   3.878   3.321  1.00  0.00           C  
HETATM   53  C35 UNL     1       1.168   3.339   4.365  1.00  0.00           C  
HETATM   54  C36 UNL     1       0.556   2.161   5.115  1.00  0.00           C  
HETATM   55  O19 UNL     1       2.405   2.937   3.911  1.00  0.00           O  
HETATM   56  H1  UNL     1       2.783   1.372  -1.448  1.00  0.00           H  
HETATM   57  H2  UNL     1       3.533   2.327  -2.849  1.00  0.00           H  
HETATM   58  H3  UNL     1       4.542   1.269  -1.732  1.00  0.00           H  
HETATM   59  H4  UNL     1       4.995   3.211  -0.683  1.00  0.00           H  
HETATM   60  H5  UNL     1       3.442   4.223  -2.361  1.00  0.00           H  
HETATM   61  H6  UNL     1       3.818   1.923   0.990  1.00  0.00           H  
HETATM   62  H7  UNL     1       3.428   3.627   1.140  1.00  0.00           H  
HETATM   63  H8  UNL     1       1.410   4.419   0.306  1.00  0.00           H  
HETATM   64  H9  UNL     1       1.376   3.488  -1.214  1.00  0.00           H  
HETATM   65  H10 UNL     1      -0.730   4.159  -0.647  1.00  0.00           H  
HETATM   66  H11 UNL     1      -1.917   0.478  -0.560  1.00  0.00           H  
HETATM   67  H12 UNL     1      -1.367  -1.106  -0.617  1.00  0.00           H  
HETATM   68  H13 UNL     1       1.269  -2.361  -1.348  1.00  0.00           H  
HETATM   69  H14 UNL     1       1.822  -3.313   0.700  1.00  0.00           H  
HETATM   70  H15 UNL     1       0.678  -2.376   1.673  1.00  0.00           H  
HETATM   71  H16 UNL     1       3.951  -0.751   1.922  1.00  0.00           H  
HETATM   72  H17 UNL     1       3.812  -2.505   1.795  1.00  0.00           H  
HETATM   73  H18 UNL     1       1.764  -2.345   3.378  1.00  0.00           H  
HETATM   74  H19 UNL     1       3.098  -2.356   5.294  1.00  0.00           H  
HETATM   75  H20 UNL     1       4.231  -2.822   3.989  1.00  0.00           H  
HETATM   76  H21 UNL     1       4.256  -1.144   4.663  1.00  0.00           H  
HETATM   77  H22 UNL     1       2.774   0.192   4.119  1.00  0.00           H  
HETATM   78  H23 UNL     1      -1.575  -4.001  -2.025  1.00  0.00           H  
HETATM   79  H24 UNL     1      -0.802  -5.011  -3.783  1.00  0.00           H  
HETATM   80  H25 UNL     1      -0.167  -5.718  -2.212  1.00  0.00           H  
HETATM   81  H26 UNL     1       1.080  -6.640  -4.218  1.00  0.00           H  
HETATM   82  H27 UNL     1       3.085  -4.804  -2.985  1.00  0.00           H  
HETATM   83  H28 UNL     1       2.037  -5.640  -1.751  1.00  0.00           H  
HETATM   84  H29 UNL     1       2.960  -6.625  -2.954  1.00  0.00           H  
HETATM   85  H30 UNL     1       2.564  -4.418  -4.726  1.00  0.00           H  
HETATM   86  H31 UNL     1      -0.881  -2.190  -3.776  1.00  0.00           H  
HETATM   87  H32 UNL     1      -2.879  -2.516  -4.314  1.00  0.00           H  
HETATM   88  H33 UNL     1      -2.482  -0.767  -4.341  1.00  0.00           H  
HETATM   89  H34 UNL     1      -4.831  -1.165  -4.805  1.00  0.00           H  
HETATM   90  H35 UNL     1      -5.478   0.792  -3.764  1.00  0.00           H  
HETATM   91  H36 UNL     1      -3.705   0.811  -3.321  1.00  0.00           H  
HETATM   92  H37 UNL     1      -4.953   0.232  -2.159  1.00  0.00           H  
HETATM   93  H38 UNL     1      -4.709  -2.352  -2.251  1.00  0.00           H  
HETATM   94  H39 UNL     1      -0.731   0.021  -2.714  1.00  0.00           H  
HETATM   95  H40 UNL     1       1.647   0.651  -3.420  1.00  0.00           H  
HETATM   96  H41 UNL     1       0.948  -0.439  -4.668  1.00  0.00           H  
HETATM   97  H42 UNL     1       2.813  -2.024  -4.473  1.00  0.00           H  
HETATM   98  H43 UNL     1       3.105  -0.594  -6.184  1.00  0.00           H  
HETATM   99  H44 UNL     1       4.621  -0.339  -5.279  1.00  0.00           H  
HETATM  100  H45 UNL     1       3.266   0.901  -5.180  1.00  0.00           H  
HETATM  101  H46 UNL     1       4.739  -0.836  -3.425  1.00  0.00           H  
HETATM  102  H47 UNL     1      -0.908   1.105   2.208  1.00  0.00           H  
HETATM  103  H48 UNL     1      -4.089  -0.516   2.859  1.00  0.00           H  
HETATM  104  H49 UNL     1      -2.957   0.566   3.642  1.00  0.00           H  
HETATM  105  H50 UNL     1      -2.478  -1.620   4.200  1.00  0.00           H  
HETATM  106  H51 UNL     1      -3.183  -3.029   2.592  1.00  0.00           H  
HETATM  107  H52 UNL     1      -2.261  -2.311   1.247  1.00  0.00           H  
HETATM  108  H53 UNL     1      -1.391  -3.187   2.567  1.00  0.00           H  
HETATM  109  H54 UNL     1      -0.343  -1.406   4.034  1.00  0.00           H  
HETATM  110  H55 UNL     1      -2.646   2.817   2.440  1.00  0.00           H  
HETATM  111  H56 UNL     1      -4.612   3.405  -0.583  1.00  0.00           H  
HETATM  112  H57 UNL     1      -4.274   4.354   0.856  1.00  0.00           H  
HETATM  113  H58 UNL     1      -4.963   2.385   2.297  1.00  0.00           H  
HETATM  114  H59 UNL     1      -6.716   3.881   2.056  1.00  0.00           H  
HETATM  115  H60 UNL     1      -6.519   3.961   0.227  1.00  0.00           H  
HETATM  116  H61 UNL     1      -7.416   2.631   0.999  1.00  0.00           H  
HETATM  117  H62 UNL     1      -6.219   1.376  -0.060  1.00  0.00           H  
HETATM  118  H63 UNL     1      -1.108   4.519   1.620  1.00  0.00           H  
HETATM  119  H64 UNL     1      -0.730   4.077   3.823  1.00  0.00           H  
HETATM  120  H65 UNL     1       0.664   4.800   2.908  1.00  0.00           H  
HETATM  121  H66 UNL     1       1.340   4.117   5.162  1.00  0.00           H  
HETATM  122  H67 UNL     1       0.024   1.482   4.443  1.00  0.00           H  
HETATM  123  H68 UNL     1       1.416   1.593   5.555  1.00  0.00           H  
HETATM  124  H69 UNL     1      -0.040   2.494   6.001  1.00  0.00           H  
HETATM  125  H70 UNL     1       2.360   2.348   3.124  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3    4   59
CONECT    3   60
CONECT    4    5   61   62
CONECT    5    6
CONECT    6    7   63   64
CONECT    7    8   50   65
CONECT    8    9
CONECT    9   10   38   66
CONECT   10   11
CONECT   11   12   32   67
CONECT   12   13   19   68
CONECT   13   14   69   70
CONECT   14   15
CONECT   15   16   71   72
CONECT   16   17   18   73
CONECT   17   74   75   76
CONECT   18   77
CONECT   19   20
CONECT   20   21   26   78
CONECT   21   22
CONECT   22   23   79   80
CONECT   23   24   25   81
CONECT   24   82   83   84
CONECT   25   85
CONECT   26   27   32   86
CONECT   27   28
CONECT   28   29   87   88
CONECT   29   30   31   89
CONECT   30   90   91   92
CONECT   31   93
CONECT   32   33   94
CONECT   33   34
CONECT   34   35   95   96
CONECT   35   36   37   97
CONECT   36   98   99  100
CONECT   37  101
CONECT   38   39   44  102
CONECT   39   40
CONECT   40   41  103  104
CONECT   41   42   43  105
CONECT   42  106  107  108
CONECT   43  109
CONECT   44   45   50  110
CONECT   45   46
CONECT   46   47  111  112
CONECT   47   48   49  113
CONECT   48  114  115  116
CONECT   49  117
CONECT   50   51  118
CONECT   51   52
CONECT   52   53  119  120
CONECT   53   54   55  121
CONECT   54  122  123  124
CONECT   55  125
END

HMDB0249797
     RDKit          3D
Cellulose hydroxyethylate
125126  0  0  0  0  0  0  0  0999 V2000
    3.6550    1.9414   -1.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8733    3.0978   -0.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3508    4.2615   -1.3568 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2353    2.7313    0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9040    2.4389    0.3966 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1363    3.4242   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646    3.2440    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9208    2.1930   -0.6131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0631    1.0420    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0836    0.2581   -0.1493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2271   -0.9099   -0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5335   -2.1082   -0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056   -2.3038    0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182   -1.3588    0.9258 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1809   -1.5888    1.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -1.5759    3.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6017   -1.9838    4.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037   -0.3003    3.5617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4175   -3.1809   -0.6185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7281   -3.2835   -1.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3908   -3.8365   -2.6357 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0715   -5.1098   -3.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043   -5.6397   -3.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204   -5.6829   -2.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6561   -4.8008   -4.8647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1175   -2.0497   -2.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4392   -1.6610   -2.5363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0253   -1.5645   -3.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4712   -1.1535   -3.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6576    0.2504   -3.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2669   -2.0362   -3.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2158   -0.8282   -2.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217   -1.1549   -2.7569 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754   -0.3904   -3.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9304   -0.9674   -4.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5119   -0.1710   -5.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8191   -1.0177   -3.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6499    1.1603    1.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7931    0.4468    1.5914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9866   -0.1783    2.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0950   -1.2845    3.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2291   -2.5217    2.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8079   -0.8711    3.3316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1883    2.6383    1.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520    2.8266    0.3603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2028    3.3086    0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2284    2.5185    1.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5387    3.3164    1.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4935    1.2920    0.6110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8811    3.4442    1.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0228    2.9203    2.3356 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2520    3.8783    3.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1678    3.3386    4.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5561    2.1615    5.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053    2.9371    3.9106 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7834    1.3718   -1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5333    2.3269   -2.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5422    1.2689   -1.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9948    3.2107   -0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4418    4.2230   -2.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8184    1.9233    0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4280    3.6268    1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4102    4.4191    0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3758    3.4876   -1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7303    4.1589   -0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9165    0.4779   -0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3673   -1.1064   -0.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -2.3609   -1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8216   -3.3132    0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6782   -2.3757    1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9508   -0.7510    1.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8117   -2.5046    1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7644   -2.3448    3.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0978   -2.3564    5.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2313   -2.8223    3.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2562   -1.1438    4.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7737    0.1915    4.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747   -4.0006   -2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8022   -5.0105   -3.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1668   -5.7185   -2.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799   -6.6403   -4.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0850   -4.8042   -2.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366   -5.6399   -1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9603   -6.6245   -2.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5641   -4.4179   -4.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8813   -2.1904   -3.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8786   -2.5155   -4.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4820   -0.7668   -4.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8311   -1.1652   -4.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4784    0.7923   -3.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7047    0.8113   -3.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9531    0.2317   -2.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7092   -2.3518   -2.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7309    0.0212   -2.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6472    0.6513   -3.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483   -0.4387   -4.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8125   -2.0241   -4.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1053   -0.5942   -6.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6212   -0.3386   -5.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2662    0.9009   -5.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7387   -0.8363   -3.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9078    1.1049    2.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0894   -0.5156    2.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9567    0.5663    3.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4783   -1.6197    4.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1830   -3.0287    2.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2610   -2.3115    1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3907   -3.1869    2.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3429   -1.4061    4.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6461    2.8168    2.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6122    3.4046   -0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2738    4.3537    0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9633    2.3851    2.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7161    3.8808    2.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5187    3.9608    0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4157    2.6313    0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2186    1.3763   -0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083    4.5190    1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7297    4.0774    3.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6644    4.7996    2.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3403    4.1166    5.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240    1.4819    4.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4165    1.5926    5.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404    2.4935    6.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603    2.3479    3.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Cellulose hydroxyethylic acid	Generator
Hydroxyl ethyl cellulose	MeSH
Lacrigel	MeSH
Minims artificial tears	MeSH
Aldiamed	MeSH
Hydroxyethylcellulose	MeSH
Natrosol 250	MeSH
Hydroxyethylcellulose, sodium salt	MeSH

Chemical Formula

C₃₆H₇₀O₁₉

Average Molecular Weight

806.937

Monoisotopic Molecular Weight

806.451130034

IUPAC Name

1-{[3,4,5-tris(2-hydroxypropoxy)-6-{[4,5,6-tris(2-hydroxypropoxy)-2-[(2-hydroxypropoxy)methyl]oxan-3-yl]oxy}oxan-2-yl]methoxy}propan-2-ol

Traditional Name

1-{[3,4,5-tris(2-hydroxypropoxy)-6-{[4,5,6-tris(2-hydroxypropoxy)-2-[(2-hydroxypropoxy)methyl]oxan-3-yl]oxy}oxan-2-yl]methoxy}propan-2-ol

CAS Registry Number

Not Available

SMILES

CC(O)COCC1OC(OC2C(COCC(C)O)OC(OCC(C)O)C(OCC(C)O)C2OCC(C)O)C(OCC(C)O)C(OCC(C)O)C1OCC(C)O

InChI Identifier

InChI=1S/C36H70O19/c1-19(37)9-45-17-27-29(47-11-21(3)39)31(48-12-22(4)40)34(51-15-25(7)43)36(54-27)55-30-28(18-46-10-20(2)38)53-35(52-16-26(8)44)33(50-14-24(6)42)32(30)49-13-23(5)41/h19-44H,9-18H2,1-8H3

InChI Key

DFJVHKAPIXJTSC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

O-glycosyl compound
Disaccharide
Oxane
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Acetal
Hydrocarbon derivative
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.1	ALOGPS
logP	-1.7	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	13.95	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	263.37 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	192.04 m³·mol⁻¹	ChemAxon
Polarizability	87.56 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	265.175	30932474
DeepCCS	[M-H]-	263.161	30932474
DeepCCS	[M-2H]-	296.401	30932474
DeepCCS	[M+Na]+	270.915	30932474
AllCCS	[M+H]+	283.2	32859911
AllCCS	[M+H-H2O]+	283.3	32859911
AllCCS	[M+NH4]+	283.2	32859911
AllCCS	[M+Na]+	283.1	32859911
AllCCS	[M-H]-	288.8	32859911
AllCCS	[M+Na-2H]-	293.8	32859911
AllCCS	[M+HCOO]-	299.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cellulose hydroxyethylate	CC(O)COCC1OC(OC2C(COCC(C)O)OC(OCC(C)O)C(OCC(C)O)C2OCC(C)O)C(OCC(C)O)C(OCC(C)O)C1OCC(C)O	5340.0	Standard polar	33892256
Cellulose hydroxyethylate	CC(O)COCC1OC(OC2C(COCC(C)O)OC(OCC(C)O)C(OCC(C)O)C2OCC(C)O)C(OCC(C)O)C(OCC(C)O)C1OCC(C)O	4560.2	Standard non polar	33892256
Cellulose hydroxyethylate	CC(O)COCC1OC(OC2C(COCC(C)O)OC(OCC(C)O)C(OCC(C)O)C2OCC(C)O)C(OCC(C)O)C(OCC(C)O)C1OCC(C)O	4952.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cellulose hydroxyethylate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cellulose hydroxyethylate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cellulose hydroxyethylate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cellulose hydroxyethylate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cellulose hydroxyethylate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cellulose hydroxyethylate GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cellulose hydroxyethylate GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cellulose hydroxyethylate GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cellulose hydroxyethylate 10V, Negative-QTOF	splash10-004s-0001001910-7ddfd691558a7ad4991c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cellulose hydroxyethylate 20V, Negative-QTOF	splash10-01rg-1023464900-ced63cd19e39a65d5733	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cellulose hydroxyethylate 40V, Negative-QTOF	splash10-0f79-1015219200-534ef443cc5369c55682	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cellulose hydroxyethylate 10V, Negative-QTOF	splash10-0a6r-2000001960-ebfd06a497e3cda27c82	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cellulose hydroxyethylate 20V, Negative-QTOF	splash10-0a6r-3000001910-20c56e7720483f518adf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cellulose hydroxyethylate 40V, Negative-QTOF	splash10-0pkc-5629110700-8c00265e1725d3f47786	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cellulose hydroxyethylate 10V, Positive-QTOF	splash10-01pt-0006300920-fdf36efa6048e5ccea7f	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cellulose hydroxyethylate 20V, Positive-QTOF	splash10-01ot-1109300300-0e30f2a584a6225246c5	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cellulose hydroxyethylate 40V, Positive-QTOF	splash10-0gw1-1009404300-825c042ec7578e687423	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cellulose hydroxyethylate 10V, Positive-QTOF	splash10-0a4i-0000000390-1da09e93c27bef6e380a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cellulose hydroxyethylate 20V, Positive-QTOF	splash10-08g0-0002201930-8483e35caf5e11fac0f4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cellulose hydroxyethylate 40V, Positive-QTOF	splash10-0aed-9014025600-8f96995dc2b6b024e718	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB11602

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Hydroxyethyl cellulose

METLIN ID

Not Available

PubChem Compound

4327536

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Cellulose hydroxyethylate (HMDB0249797)

MOL for HMDB0249797 (Cellulose hydroxyethylate)

3D MOL for HMDB0249797 (Cellulose hydroxyethylate)

3D SDF for HMDB0249797 (Cellulose hydroxyethylate)

3D-SDF for HMDB0249797 (Cellulose hydroxyethylate)

PDB for HMDB0249797 (Cellulose hydroxyethylate)

3D PDB for HMDB0249797 (Cellulose hydroxyethylate)

SMILES for HMDB0249797 (Cellulose hydroxyethylate)

INCHI for HMDB0249797 (Cellulose hydroxyethylate)

Structure for HMDB0249797 (Cellulose hydroxyethylate)

3D Structure for HMDB0249797 (Cellulose hydroxyethylate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra