COMPOUND: C07712
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Entry
C07712 Compound
Name
Secalciferol;
24(R),25-Dihydroxyvitamin D3;
(24R),25-Dihydroxyvitamin D3;
(3S,5Z,7E,24R)-9,10-Secocholesta-5,7,10-triene-3,24,25-triol
Formula
C27H44O3
Exact mass
416.3290
Mol weight
416.64
Structure
Mol file
KCF file
DB search
Remark
Same as:
D00628
Reaction
R09516
R11324
Pathway
map00100
Steroid biosynthesis
map01100
Metabolic pathways
map01110
Biosynthesis of secondary metabolites
Enzyme
1.14.15.16
1.14.15.18
Brite
Lipids [BR:
br08002
]
ST Sterol lipids
ST03 Secosteroids
ST0302 Vitamin D3 and derivatives
C07712 Secalciferol
Drug groups [BR:
br08330
]
Gastrointestinal agent
DG01607 Vitamin D derivatives
D00628 Secalciferol
Target-based classification of drugs [BR:
br08310
]
Nuclear receptors
Thyroid hormone like receptors
Vitamin D3 like receptor
NR1I1 (VDR)
D00628 Secalciferol (JAN/USAN/INN)
BRITE hierarchy
Other DBs
CAS:
55721-11-4
PubChem:
9914
ChEBI:
28818
LIPIDMAPS:
LMST03020273
NIKKAJI:
J458.721I
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All DBs
KCF data
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ATOM 30
1 C1z C 18.6744 -16.1701
2 C1y C 18.6683 -17.5356
3 C1y C 19.8590 -15.4932
4 C1x C 17.4899 -15.4873
5 C2y C 17.4899 -18.2241
6 C1x C 21.0376 -17.5473
7 C1x C 21.0436 -16.1818
8 C1c C 19.8650 -14.1218
9 C1x C 16.3109 -16.1701
10 C2b C 17.4955 -19.5897
11 C1x C 16.3109 -17.5356
12 C1b C 21.0553 -13.4448
13 C1a C 18.6860 -13.4332
14 C2b C 16.3168 -20.2784
15 C1b C 22.2399 -14.1334
16 C2y C 15.1263 -19.5955
17 C1c C 23.4246 -13.4565
18 C2y C 15.1263 -18.2359
19 C1x C 13.9417 -20.2900
20 C1d C 24.6091 -14.1451
21 O1a O 23.4303 -12.0853
22 C1x C 13.9359 -17.5530
23 C2a C 15.1321 -16.8995
24 C1y C 12.7631 -19.6071
25 C1a C 25.7937 -13.4625
26 C1a C 24.6151 -15.5516
27 O1a O 25.7878 -14.9271
28 C1x C 12.7571 -18.2417
29 O1a O 11.5552 -20.3017
30 C1a C 18.6744 -14.7729
BOND 32
1 1 2 1
2 1 3 1
3 1 4 1
4 2 5 1
5 2 6 1
6 3 7 1
7 3 8 1
8 4 9 1
9 5 10 2
10 5 11 1
11 8 12 1
12 8 13 1 #Down
13 10 14 1
14 12 15 1
15 14 16 2
16 15 17 1
17 16 18 1
18 16 19 1
19 17 20 1
20 17 21 1 #Up
21 18 22 1
22 18 23 2
23 19 24 1
24 20 25 1
25 20 26 1
26 20 27 1
27 22 28 1
28 24 29 1 #Up
29 6 7 1
30 9 11 1
31 24 28 1
32 1 30 1 #Up
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