3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
47 47 0 1 0 0 0 0 0999 V2000
-3.2165 -2.3430 -1.8670 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8213 -1.7232 1.8256 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3911 0.5473 1.4351 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1367 3.2812 -0.4239 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1008 2.9128 0.6558 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9055 0.5863 0.5888 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9651 -0.3695 -1.2440 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3411 -0.5611 -0.4634 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6300 -0.2433 0.3245 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3992 -2.0722 -0.7314 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0536 -2.6872 0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0974 -0.1950 0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9445 -1.5707 0.9831 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7890 0.1911 -0.5608 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1975 -0.4173 -0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5404 1.5307 -1.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4471 0.0001 0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7664 -0.2180 -0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3157 2.6370 -0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9891 0.2026 0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3387 -0.0501 -0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5390 0.4086 0.5701 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8466 0.1529 -0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3027 -0.0163 -1.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4414 0.4895 1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4344 -2.5378 -0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6474 -3.5761 0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3175 -2.8971 1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0614 -0.7571 1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1571 0.8646 0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0214 -0.5559 -1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6947 0.2679 0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3307 -1.4735 -0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1723 0.1575 -1.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4127 1.8121 -1.8447 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6973 1.4833 -1.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1433 -2.4204 -1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7353 0.3507 -1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8405 -1.2834 -0.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9773 -0.3250 1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9070 1.2709 0.6632 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3487 0.4637 -1.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4337 -1.1214 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4617 1.4834 0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5585 -0.1301 1.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9989 3.9876 0.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7576 0.4263 0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 37 1 0 0 0 0
2 13 2 0 0 0 0
3 17 2 0 0 0 0
4 19 1 0 0 0 0
4 46 1 0 0 0 0
5 19 2 0 0 0 0
6 23 1 0 0 0 0
6 47 1 0 0 0 0
7 23 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 24 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 15 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
14 16 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 17 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 19 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
18 20 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
20 21 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 23 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
8-[(1R,2R,5R)-2-(2-carboxyethyl)-5-hydroxy-3-oxocyclopentyl]-6-oxooctanoic acid
4.2 InChI
InChI=1S/C16H24O7/c17-10(3-1-2-4-15(20)21)5-6-11-12(7-8-16(22)23)14(19)9-13(11)18/h11-13,18H,1-9H2,(H,20,21)(H,22,23)/t11-,12-,13-/m1/s1
4.3 InChIKey
ZJAZCYLYLVCSNH-JHJVBQTASA-N
4.4 Canonical SMILES
C1C(C(C(C1=O)CCC(=O)O)CCC(=O)CCCCC(=O)O)O
4.5 Isomeric SMILES
C1[C@H]([C@@H]([C@H](C1=O)CCC(=O)O)CCC(=O)CCCCC(=O)O)O
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
