COMPOUND: C19836
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Entry
C19836 Compound
Name
Tuberculosinyl diphosphate;
Halima-5(6),13-dien-15-yl diphosphate
Formula
C20H36O7P2
Exact mass
450.1936
Mol weight
450.44
Structure
Mol file
KCF file
DB search
Reaction
R09715
R12669
Enzyme
2.5.1.153
5.5.1.16
Brite
Lipids [BR:
br08002
]
PR Prenol lipids
PR01 Isoprenoids
PR0104 C20 isoprenoids (diterpenes)
PR010403 Labdane and halimane diterpenoids
C19836 Tuberculosinyl diphosphate
BRITE hierarchy
Other DBs
PubChem:
135626303
LIPIDMAPS:
LMPR0104030006
PDB-CCD:
9AX
[
PDBj
]
LinkDB
All DBs
KCF data
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ATOM 29
1 C1x C 17.7854 -22.0883
2 C1x C 17.7854 -23.4806
3 C1z C 18.9911 -24.1767
4 C2y C 20.1969 -23.4806
5 C1y C 20.1969 -22.0883
6 C1x C 18.9911 -21.3921
7 C2x C 21.4026 -24.1767
8 C1x C 22.6083 -23.4806
9 C1y C 22.6083 -22.0883
10 C1z C 21.4026 -21.3921
11 C1a C 23.9385 -21.8879
12 C1b C 21.4026 -19.4430
13 C1b C 22.6104 -18.7456
14 C2c C 23.8003 -19.4328
15 C2b C 24.9805 -18.7514
16 C1b C 26.1655 -19.4358
17 C1a C 22.4691 -21.0441
18 C1a C 23.8003 -20.8251
19 O2b O 27.3782 -18.7359
20 P1b P 28.7782 -18.7359
21 O1c O 28.7782 -17.3359
22 O2c O 30.1781 -18.7359
23 O1c O 28.7782 -20.1359
24 P1b P 31.5781 -18.7359
25 O1c O 31.5781 -17.3359
26 O1c O 32.9781 -18.7359
27 O1c O 31.5781 -20.1359
28 C1a C 18.2911 -25.3891
29 C1a C 19.6911 -25.3891
BOND 30
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 4 7 2
8 7 8 1
9 8 9 1
10 9 10 1
11 5 10 1
12 9 11 1 #Up
13 10 12 1
14 12 13 1
15 13 14 1
16 14 15 2
17 15 16 1
18 10 17 1 #Up
19 14 18 1
20 16 19 1
21 19 20 1
22 20 21 1
23 20 22 1
24 20 23 2
25 22 24 1
26 24 25 1
27 24 26 1
28 24 27 2
29 3 28 1
30 3 29 1
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