COMPOUND: C18192
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Entry
C18192 Compound
Name
Vitamin D4;
22-Dihydroergocalciferol;
(5Z,7E)-(3S)-9,10-Seco-5,7,10(19)-ergostatrien-3-ol
Formula
C28H46O
Exact mass
398.3549
Mol weight
398.6642
Structure
Mol file
KCF file
DB search
Brite
Lipids [BR:
br08002
]
ST Sterol lipids
ST03 Secosteroids
ST0303 Vitamin D4 and derivatives
C18192 Vitamin D4
BRITE hierarchy
Other DBs
PubChem:
96024408
ChEBI:
33237
LIPIDMAPS:
LMST03030001
NIKKAJI:
J6.266I
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All DBs
KCF data
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ATOM 29
1 C1x C 24.2573 -21.3713
2 C1y C 24.2573 -22.7417
3 C1x C 25.4221 -23.4268
4 C1x C 26.6554 -22.7417
5 C2y C 26.6554 -21.3713
6 C2y C 25.4221 -20.6861
7 C2b C 25.4221 -19.3158
8 C2b C 26.3813 -18.3565
9 C2y C 26.3813 -16.9862
10 C1y C 27.5461 -16.3010
11 C1z C 27.5461 -14.9306
12 C1x C 26.3813 -14.2454
13 C1x C 25.2165 -14.9306
14 C1x C 25.2165 -16.3010
15 C1x C 29.9443 -16.3010
16 C1x C 29.9443 -14.9306
17 C1y C 28.7794 -14.2454
18 C1c C 28.7794 -12.8751
19 C1a C 27.5461 -13.5603
20 O1a O 23.0925 -23.4268
21 C1b C 29.9443 -12.1899
22 C1b C 31.1776 -12.8751
23 C1c C 32.3424 -12.1899
24 C1c C 33.5072 -12.8751
25 C1a C 34.7405 -12.1899
26 C1a C 32.3424 -10.8196
27 C1a C 27.5899 -12.1947
28 C1a C 33.4903 -14.2453
29 C2a C 27.8364 -20.6763
BOND 31
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 5 6 1
6 1 6 1
7 6 7 2
8 7 8 1
9 8 9 2
10 9 10 1
11 10 11 1
12 11 12 1
13 12 13 1
14 13 14 1
15 9 14 1
16 10 15 1
17 15 16 1
18 16 17 1
19 11 17 1
20 17 18 1
21 11 19 1 #Up
22 2 20 1 #Down
23 18 21 1
24 21 22 1
25 22 23 1
26 23 24 1
27 24 25 1
28 23 26 1 #Down
29 18 27 1 #Down
30 24 28 1
31 5 29 2
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