CoA (C21 H36 N7 O16 P3 S)

CoA bmse000271 - Data bmst000222 - Theory

bmst000222 Theoretical Data

Entry STAR file: bmst000222.str
Generated Data for: CoA
BMRB Entry DOI: doi:10.13018/BMST000222
PDB file: bmst000222

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Natural Isotopic formula weight: 767.5341230000

Theoretically calculated chemical shifts

Shift ID	Atom ID	Value
1	P2	-0.779
2	P3	6.854
3	P4	6.908
4	N21	124.319
5	N22	122.183
6	N23	96.385
7	N24	180.164
8	N25	245.883
9	N26	258.827
10	N27	226.683
11	C28	41.745
12	C29	85.025
13	C30	24.885
14	C31	85.931
15	C32	39.778
16	C33	39.086
17	C34	73.785
18	C35	37.208
19	C36	16.800
20	C37	22.143
21	C38	101.012
22	C39	91.271
23	C40	85.900
24	C41	83.802
25	C42	183.564
26	C43	175.424
27	C44	160.652
28	C45	154.217
29	C46	124.127
30	C47	145.021
31	C48	160.241
32	H49	3.433
33	H50	6.709
34	H51	7.719
35	H52	4.257
36	H53	3.746
37	H54	7.298
38	H55	7.049
39	H56	5.876
40	H57	5.487
41	H58	5.809
42	H59	10.188
43	H60	4.495
44	H61	3.841
45	H62	3.130
46	H63	5.445
47	H64	6.047
48	H65	3.537
49	H66	4.875
50	H67	4.645
51	H68	4.800
52	H69	4.777
53	H70	5.101
54	H71	3.074
55	H72	3.419
56	H73	1.728
57	H74	2.410
58	H75	2.561
59	H76	1.346
60	H77	2.866
61	H78	1.680
62	H79	7.152
63	H80	6.522
64	H81	5.227
65	H82	5.397
66	H83	9.410
67	H84	9.884

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773