Table 2. Median/mean values of chemical property descriptors for anaerobic and aerobic metabolites.
| Descriptors | Characterization | Median/Mean | P valued | |
| Anaerobic metabolites (n = 1174) | Aerobic metabolites (n = 520) | |||
| MWa | Molecular weight | 214.70/310.72 | 289.38/317.69 | 0.52 |
| AREAa | Total molecular surface area | 425.95/545.21 | 508.90/549.64 | 0.74 |
| VOLa | Total molecular volume | 613.75/822.00 | 803.80/856.24 | 0.17 |
| AtomCounta | Total atom count | 26/36.48 | 36/43.23 | 2.95E-06 |
| Carbonsb | Carbon atom count | 8/10.94 | 15/16.06 | 1.06E-23 |
| Oxygensb | Oxygen atom count | 6/7.24 | 4/5.38 | 1.08E-13 |
| Nitrogensb | Nitrogen atom count | 1/1.67 | 0/0.73 | 1.19E-24 |
| Sulfursb | Sulfur atom count | 0/0.10 | 0/0.11 | 0.57 |
| Phosphorusb | Phosphorus atom count | 0/0.68 | 0/0.08 | 6.12E-56 |
| AlogP98c | Logarithm of partition coefficient, atom-type value, using latest parameters | −1.08/−0.80 | 1.26/1.43 | 2.51E-63 |
| PSAa | Polar molecular surface area | 242.40/280.12 | 169.47/195.99 | 9.96E-28 |
| PVa | Polar molecular volume | 170.50/247.37 | 127.61/165.27 | 1.71E-21 |
| Acceptora | H-bond acceptor count | 6/7.66 | 4/5.56 | 1.21E-14 |
| Donora | H-bond donor count | 3/3.81 | 2/2.37 | 8.83E-20 |
| Hydrophobea | Hydrophobic fragment count | 1/1.43 | 2/2.45 | 3.09E-23 |
| RingCounta | Ring count | 1/1.34 | 3/2.55 | 3.11E-38 |
| AromaticRingsb | Aromatic ring count | 0/0.44 | 0/0.79 | 3.40E-13 |
| BondCounta | Total bond count | 26/36.83 | 38/44.78 | 1.34E-07 |
| RotBondsa | Rotatable bond count | 7/8.97 | 5/6.22 | 4.99E-18 |
| Chirala | Chiral center count | 2/3.02 | 2/3.78 | 4.69E-04 |
a
calculated with Sybyl 7.0.
b
calculated with Pipeline Pilot.
c
calculated with Cerius2.
d
t-test.