COMPOUND: C18231
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Entry
C18231 Compound
Name
Calcitetrol;
1alpha,24R,25-Trihydroxyvitamin D3;
(1S,3R,5Z,7E,24R,25)-9,10-Secocholesta-5,7,10(19)-triene-1,3,24,25-tetrol
Formula
C27H44O4
Exact mass
432.324
Mol weight
432.6359
Structure
Mol file
KCF file
DB search
Reaction
R09515
R11324
Pathway
map00100
Steroid biosynthesis
map01100
Metabolic pathways
map04928
Parathyroid hormone synthesis, secretion and action
Enzyme
1.14.15.16
1.14.15.18
Brite
Lipids [BR:
br08002
]
ST Sterol lipids
ST03 Secosteroids
ST0302 Vitamin D3 and derivatives
C18231 Calcitetrol
BRITE hierarchy
Other DBs
PubChem:
103061413
ChEBI:
47799
LIPIDMAPS:
LMST03020686
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KCF data
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ATOM 31
1 C1x C 12.6540 -18.2383
2 C1y C 12.6540 -19.6068
3 C1x C 13.8419 -20.2910
4 C2y C 15.0232 -19.6068
5 C2y C 15.0232 -18.2383
6 C1y C 13.8419 -17.5541
7 C1x C 16.2183 -16.1512
8 C1x C 16.2183 -17.5196
9 C2y C 17.4062 -18.2038
10 C1x C 17.4062 -15.4670
11 C1z C 18.5874 -16.1512
12 C1y C 18.6517 -17.5196
13 C1x C 20.9518 -17.5297
14 C1x C 20.9577 -16.1612
15 C1y C 19.7757 -15.4721
16 C1c C 19.7814 -14.1035
17 C1b C 20.9597 -13.4212
18 C1b C 22.1417 -14.1055
19 C1c C 23.3235 -13.4280
20 C1d C 24.5054 -14.1122
21 C2b C 16.2261 -20.2593
22 C1a C 18.5754 -14.7827
23 C1a C 18.5972 -13.4175
24 C2b C 17.4461 -19.5537
25 O1a O 11.4692 -20.2915
26 C2a C 15.0157 -16.8630
27 C1a C 25.7396 -13.4017
28 C1a C 24.5040 -15.4928
29 O1a O 25.7135 -14.8097
30 O1a O 13.8443 -16.1215
31 O1a O 23.3265 -12.0503
BOND 33
1 2 3 1
2 15 16 1
3 3 4 1
4 16 17 1
5 7 8 1
6 17 18 1
7 8 9 1
8 18 19 1
9 9 12 1
10 19 20 1
11 9 24 2
12 11 10 1
13 24 21 1
14 10 7 1
15 4 5 1
16 11 22 1 #Up
17 5 6 1
18 16 23 1 #Down
19 6 1 1
20 1 2 1
21 11 12 1
22 13 14 1
23 21 4 2
24 14 15 1
25 15 11 1
26 2 25 1 #Up
27 12 13 1
28 5 26 2
29 20 27 1
30 20 28 1
31 20 29 1
32 6 30 1 #Down
33 19 31 1 #Up
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