Mrv0541 02231220402D
31 30 0 0 1 0 999 V2000
3.8225 -9.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5383 -9.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2514 -9.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9672 -9.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6804 -9.9780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3962 -9.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1093 -9.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8251 -9.5725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5382 -9.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2541 -9.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9672 -9.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6830 -9.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3961 -9.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1119 -9.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8250 -10.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5408 -9.5911 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.2540 -10.0059 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.9698 -9.5957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5435 -8.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2513 -10.8309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.6829 -10.0106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3987 -9.6004 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
18.1118 -10.0152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4014 -8.7755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4075 -10.5325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8277 -9.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5408 -10.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2566 -9.6098 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
19.5434 -9.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9697 -10.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2593 -8.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
10 9 1 0 0 0 0
11 10 1 0 0 0 0
12 11 1 0 0 0 0
13 12 1 0 0 0 0
14 13 1 0 0 0 0
15 14 2 0 0 0 0
16 15 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
16 19 1 1 0 0 0
17 20 1 6 0 0 0
21 18 1 0 0 0 0
22 21 1 0 0 0 0
23 22 1 0 0 0 0
24 22 2 0 0 0 0
25 22 1 0 0 0 0
26 23 1 0 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
30 28 1 0 0 0 0
31 28 1 0 0 0 0
28 29 1 0 0 0 0
M CHG 1 28 1
M END
> <DATABASE_ID>
LMDB00477
> <DATABASE_NAME>
LMDB
> <SMILES>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)COP(=O)(O)OCC[N+](C)(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C23H49N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)22(24)21-30-31(27,28)29-20-19-25(2,3)4/h17-18,22-23,26H,5-16,19-21,24H2,1-4H3/p+1/b18-17+/t22-,23+/m0/s1
> <INCHI_KEY>
JLVSPVFPBBFMBE-HXSWCURESA-O
> <FORMULA>
C23H50N2O5P
> <MOLECULAR_WEIGHT>
465.6273
> <EXACT_MASS>
465.345734232
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
55.36941130539543
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl]oxy}[2-(trimethylazaniumyl)ethoxy]phosphinic acid
> <ALOGPS_LOGP>
1.30
> <JCHEM_LOGP>
-0.24399170122373512
> <ALOGPS_LOGS>
-5.77
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
14.172461063244366
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8297435476134112
> <JCHEM_PKA_STRONGEST_BASIC>
9.679422059619888
> <JCHEM_POLAR_SURFACE_AREA>
102.01
> <JCHEM_REFRACTIVITY>
141.17989999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.42e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
lysosphingomyelin
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB00477
> <GENERIC_NAME>
LysoSM(d18:1)
$$$$