Showing NP-Card for Aureobasidin S2a (NP0022801)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:58:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:40:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0022801 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Aureobasidin S2a | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (3S,6R,9R,12S,15S,18S,21R,24S,29aS)-21-benzyl-3,15-bis[(2S)-butan-2-yl]-1,7,19-trihydroxy-24-[(4-hydroxyphenyl)methyl]-12-(2-hydroxypropan-2-yl)-5,11,17,23-tetramethyl-9-(2-methylpropyl)-6,18-bis(propan-2-yl)-3H,4H,5H,6H,9H,10H,11H,12H,13H,15H,16H,17H,18H,21H,22H,23H,24H,25H,27H,28H,29H,29aH-pyrrolo[1,2-m]1-oxa-4,7,10,13,16,19,22,25-octaazacycloheptacosane-4,10,13,16,22,25-hexone belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Aureobasidin S2a is found in Aureobasidium and Aureobasidium pullulans. Based on a literature review very few articles have been published on (3S,6R,9R,12S,15S,18S,21R,24S,29aS)-21-benzyl-3,15-bis[(2S)-butan-2-yl]-1,7,19-trihydroxy-24-[(4-hydroxyphenyl)methyl]-12-(2-hydroxypropan-2-yl)-5,11,17,23-tetramethyl-9-(2-methylpropyl)-6,18-bis(propan-2-yl)-3H,4H,5H,6H,9H,10H,11H,12H,13H,15H,16H,17H,18H,21H,22H,23H,24H,25H,27H,28H,29H,29aH-pyrrolo[1,2-m]1-oxa-4,7,10,13,16,19,22,25-octaazacycloheptacosane-4,10,13,16,22,25-hexone. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0022801 (Aureobasidin S2a)
Mrv1652307042108113D
172175 0 0 0 0 999 V2000
1.7053 6.7841 -2.4297 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0365 5.8656 -1.4178 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1960 6.4534 -0.8383 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0782 7.7431 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1818 5.5575 -0.1918 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8376 4.7697 0.9317 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2614 4.2766 1.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4123 4.8710 2.7829 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2868 3.2706 1.3692 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8254 2.7611 2.7381 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7825 3.8819 3.0924 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9429 4.7264 1.8232 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5804 3.6547 0.8611 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2648 3.0954 -0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5333 3.8976 -1.1723 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6908 1.6472 -0.3649 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2027 1.7397 -0.5953 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8802 2.4042 0.5512 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2504 1.6763 1.6806 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9059 2.2555 2.7482 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2214 3.5787 2.7410 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8831 4.1900 3.8051 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8776 4.3389 1.6496 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2156 3.7398 0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1255 1.0292 -1.5438 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0540 1.9478 -2.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6418 -0.2779 -1.6952 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6711 -0.3570 -2.5599 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0099 -1.5498 -1.0816 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4538 -1.9350 -1.3242 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8158 -2.0479 -2.7276 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7440 -3.2522 -3.3777 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0712 -3.4008 -4.7095 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4873 -2.3462 -5.4543 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5682 -1.1179 -4.8199 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2449 -0.9569 -3.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6141 -1.6306 0.3050 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8665 -2.5700 1.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5270 -2.1448 2.3158 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5207 -4.0009 1.3914 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6002 -4.8990 1.8861 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9870 -4.4517 3.3111 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8594 -4.9851 1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6856 -4.5323 0.3463 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3037 -5.5215 -0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3444 -4.2153 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0165 -4.1624 -1.1158 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7036 -3.9330 1.1611 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0148 -5.2490 1.8050 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0658 -5.1518 2.8996 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2179 -6.3966 0.8739 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5223 -7.6312 1.7025 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7177 -3.2314 0.5884 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8126 -2.5320 0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9112 -1.3643 1.3909 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1696 -3.0991 0.5460 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3168 -3.6348 -0.8261 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3393 -4.7981 -0.8691 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7908 -2.6816 -1.8843 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1224 -4.2610 -1.2693 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2743 -2.3778 1.0985 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4589 -3.1721 1.5224 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3973 -0.9969 1.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7163 -0.6169 2.5374 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2160 0.1479 0.4173 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5262 0.5073 -0.1996 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6337 0.8980 0.6932 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3305 2.1183 1.5170 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8089 1.2984 -0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4695 1.2363 0.9981 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8762 2.3557 0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3830 3.4834 0.8583 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7926 2.5658 -0.5080 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5152 1.6067 -1.5887 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5152 1.2959 -2.6106 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7283 0.3883 -1.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9586 3.8853 -1.1557 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2983 4.0608 -1.7637 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0081 4.9001 -1.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8214 5.3397 -2.4387 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8073 6.8315 -2.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3242 7.8172 -2.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5169 6.3662 -3.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7810 5.8638 -0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9721 4.8195 -1.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7355 6.8547 -1.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8381 8.0044 0.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2650 8.5876 -0.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9762 7.6802 0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9132 6.3876 0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7853 4.4719 1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9168 2.3328 0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3412 1.8216 2.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9890 2.7108 3.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3696 4.5324 3.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7899 3.4808 3.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9536 5.1095 1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1984 5.5155 1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4656 1.1010 0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4205 2.3936 -1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6948 0.7968 -0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0253 0.6377 1.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1918 1.6761 3.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9016 4.2306 3.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1264 5.4019 1.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9871 4.3783 -0.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0395 2.4044 -2.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8363 1.3824 -3.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2139 2.6474 -2.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4449 -2.4030 -1.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1974 -1.4078 -0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5074 -3.0036 -0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4296 -4.1552 -2.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0017 -4.3754 -5.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7435 -2.4663 -6.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9008 -0.2795 -5.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2956 -0.0145 -2.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0069 -0.7802 0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7759 -4.0696 2.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1691 -5.9071 2.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2658 -5.3534 3.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1700 -3.8972 3.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8687 -3.7887 3.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5184 -4.0803 1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4960 -5.8211 1.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8438 -5.1447 0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9180 -4.9818 -1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7969 -6.3244 0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5233 -6.0420 -1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0849 -3.3761 1.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0769 -5.5360 2.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3914 -4.1083 3.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7892 -5.6897 3.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9729 -5.6983 2.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9089 -6.2551 0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2101 -6.6041 0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7427 -7.6935 2.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3436 -8.5270 1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5394 -7.6441 2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1228 -4.0797 1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3662 -4.4589 -0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0975 -5.4432 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2423 -5.3364 -1.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0236 -1.9038 -2.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7308 -2.1769 -1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8863 -3.1935 -2.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6245 -3.5440 -1.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3079 -3.0649 0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8078 -2.7622 2.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1631 -4.2043 1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5967 -0.2462 -0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8819 -0.2759 -0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3259 1.4063 -0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0464 0.0684 1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2306 2.4295 2.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5277 2.0013 2.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0429 2.9684 0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6654 2.2890 -0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7390 1.2768 0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9231 0.4965 -0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3718 1.1144 2.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7815 2.6251 0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6884 2.1455 -2.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5199 1.0280 -2.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5683 2.0876 -3.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1074 0.4068 -3.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8204 0.1928 -1.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3590 -0.4985 -1.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5264 0.5651 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1290 4.3483 -2.8391 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8300 4.9447 -1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9595 3.2229 -1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 2 0 0 0 0
16 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
29 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 1 0 0 0 0
40 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
48 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
57 60 1 6 0 0 0
56 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
65 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
73 77 1 0 0 0 0
77 78 1 0 0 0 0
77 79 1 0 0 0 0
79 80 2 0 0 0 0
79 5 1 0 0 0 0
13 9 1 0 0 0 0
24 18 1 0 0 0 0
36 31 1 0 0 0 0
1 81 1 0 0 0 0
1 82 1 0 0 0 0
1 83 1 0 0 0 0
2 84 1 0 0 0 0
2 85 1 0 0 0 0
3 86 1 6 0 0 0
4 87 1 0 0 0 0
4 88 1 0 0 0 0
4 89 1 0 0 0 0
5 90 1 1 0 0 0
6 91 1 0 0 0 0
9 92 1 6 0 0 0
10 93 1 0 0 0 0
10 94 1 0 0 0 0
11 95 1 0 0 0 0
11 96 1 0 0 0 0
12 97 1 0 0 0 0
12 98 1 0 0 0 0
16 99 1 1 0 0 0
17100 1 0 0 0 0
17101 1 0 0 0 0
19102 1 0 0 0 0
20103 1 0 0 0 0
22104 1 0 0 0 0
23105 1 0 0 0 0
24106 1 0 0 0 0
26107 1 0 0 0 0
26108 1 0 0 0 0
26109 1 0 0 0 0
29110 1 6 0 0 0
30111 1 0 0 0 0
30112 1 0 0 0 0
32113 1 0 0 0 0
33114 1 0 0 0 0
34115 1 0 0 0 0
35116 1 0 0 0 0
36117 1 0 0 0 0
37118 1 0 0 0 0
40119 1 1 0 0 0
41120 1 1 0 0 0
42121 1 0 0 0 0
42122 1 0 0 0 0
42123 1 0 0 0 0
43124 1 0 0 0 0
43125 1 0 0 0 0
43126 1 0 0 0 0
45127 1 0 0 0 0
45128 1 0 0 0 0
45129 1 0 0 0 0
48130 1 1 0 0 0
49131 1 1 0 0 0
50132 1 0 0 0 0
50133 1 0 0 0 0
50134 1 0 0 0 0
51135 1 0 0 0 0
51136 1 0 0 0 0
52137 1 0 0 0 0
52138 1 0 0 0 0
52139 1 0 0 0 0
56140 1 1 0 0 0
58141 1 0 0 0 0
58142 1 0 0 0 0
58143 1 0 0 0 0
59144 1 0 0 0 0
59145 1 0 0 0 0
59146 1 0 0 0 0
60147 1 0 0 0 0
62148 1 0 0 0 0
62149 1 0 0 0 0
62150 1 0 0 0 0
65151 1 6 0 0 0
66152 1 0 0 0 0
66153 1 0 0 0 0
67154 1 1 0 0 0
68155 1 0 0 0 0
68156 1 0 0 0 0
68157 1 0 0 0 0
69158 1 0 0 0 0
69159 1 0 0 0 0
69160 1 0 0 0 0
70161 1 0 0 0 0
73162 1 1 0 0 0
74163 1 6 0 0 0
75164 1 0 0 0 0
75165 1 0 0 0 0
75166 1 0 0 0 0
76167 1 0 0 0 0
76168 1 0 0 0 0
76169 1 0 0 0 0
78170 1 0 0 0 0
78171 1 0 0 0 0
78172 1 0 0 0 0
M END
3D MOL for NP0022801 (Aureobasidin S2a)
RDKit 3D
172175 0 0 0 0 0 0 0 0999 V2000
1.7053 6.7841 -2.4297 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0365 5.8656 -1.4178 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1960 6.4534 -0.8383 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0782 7.7431 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1818 5.5575 -0.1918 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8376 4.7697 0.9317 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2614 4.2766 1.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4123 4.8710 2.7829 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2868 3.2706 1.3692 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8254 2.7611 2.7381 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7825 3.8819 3.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9429 4.7264 1.8232 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5804 3.6547 0.8611 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2648 3.0954 -0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5333 3.8976 -1.1723 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6908 1.6472 -0.3649 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2027 1.7397 -0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8802 2.4042 0.5512 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2504 1.6763 1.6806 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9059 2.2555 2.7482 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2214 3.5787 2.7410 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8831 4.1900 3.8051 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8776 4.3389 1.6496 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2156 3.7398 0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1255 1.0292 -1.5438 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0540 1.9478 -2.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6418 -0.2779 -1.6952 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6711 -0.3570 -2.5599 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0099 -1.5498 -1.0816 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4538 -1.9350 -1.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.8665 -2.5700 1.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5270 -2.1448 2.3158 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5207 -4.0009 1.3914 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6002 -4.8990 1.8861 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.6856 -4.5323 0.3463 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3037 -5.5215 -0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8126 -2.5320 0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9112 -1.3643 1.3909 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1696 -3.0991 0.5460 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3168 -3.6348 -0.8261 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3393 -4.7981 -0.8691 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.5262 0.5073 -0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.9890 2.7108 3.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.7899 3.4808 3.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9536 5.1095 1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1984 5.5155 1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4656 1.1010 0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4205 2.3936 -1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6948 0.7968 -0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0253 0.6377 1.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1918 1.6761 3.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9016 4.2306 3.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1264 5.4019 1.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9871 4.3783 -0.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0395 2.4044 -2.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8363 1.3824 -3.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2139 2.6474 -2.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4449 -2.4030 -1.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1974 -1.4078 -0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5074 -3.0036 -0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.7759 -4.0696 2.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1691 -5.9071 2.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2658 -5.3534 3.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1700 -3.8972 3.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8687 -3.7887 3.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5184 -4.0803 1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4960 -5.8211 1.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8438 -5.1447 0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2101 -6.6041 0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7427 -7.6935 2.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3436 -8.5270 1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.9595 3.2229 -1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 22 1 0
21 23 1 0
23 24 2 0
16 25 1 0
25 26 1 0
25 27 1 0
27 28 2 0
27 29 1 0
29 30 1 0
30 31 1 0
31 32 2 0
32 33 1 0
33 34 2 0
34 35 1 0
35 36 2 0
29 37 1 0
37 38 1 0
38 39 2 0
38 40 1 0
40 41 1 0
41 42 1 0
41 43 1 0
40 44 1 0
44 45 1 0
44 46 1 0
46 47 2 0
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49 50 1 0
49 51 1 0
51 52 1 0
48 53 1 0
53 54 1 0
54 55 2 0
54 56 1 0
56 57 1 0
57 58 1 0
57 59 1 0
57 60 1 6
56 61 1 0
61 62 1 0
61 63 1 0
63 64 2 0
63 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
67 69 1 0
65 70 1 0
70 71 1 0
71 72 2 0
71 73 1 0
73 74 1 0
74 75 1 0
74 76 1 0
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79 80 2 0
79 5 1 0
13 9 1 0
24 18 1 0
36 31 1 0
1 81 1 0
1 82 1 0
1 83 1 0
2 84 1 0
2 85 1 0
3 86 1 6
4 87 1 0
4 88 1 0
4 89 1 0
5 90 1 1
6 91 1 0
9 92 1 6
10 93 1 0
10 94 1 0
11 95 1 0
11 96 1 0
12 97 1 0
12 98 1 0
16 99 1 1
17100 1 0
17101 1 0
19102 1 0
20103 1 0
22104 1 0
23105 1 0
24106 1 0
26107 1 0
26108 1 0
26109 1 0
29110 1 6
30111 1 0
30112 1 0
32113 1 0
33114 1 0
34115 1 0
35116 1 0
36117 1 0
37118 1 0
40119 1 1
41120 1 1
42121 1 0
42122 1 0
42123 1 0
43124 1 0
43125 1 0
43126 1 0
45127 1 0
45128 1 0
45129 1 0
48130 1 1
49131 1 1
50132 1 0
50133 1 0
50134 1 0
51135 1 0
51136 1 0
52137 1 0
52138 1 0
52139 1 0
56140 1 1
58141 1 0
58142 1 0
58143 1 0
59144 1 0
59145 1 0
59146 1 0
60147 1 0
62148 1 0
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65151 1 6
66152 1 0
66153 1 0
67154 1 1
68155 1 0
68156 1 0
68157 1 0
69158 1 0
69159 1 0
69160 1 0
70161 1 0
73162 1 1
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75164 1 0
75165 1 0
75166 1 0
76167 1 0
76168 1 0
76169 1 0
78170 1 0
78171 1 0
78172 1 0
M END
3D SDF for NP0022801 (Aureobasidin S2a)
Mrv1652307042108113D
172175 0 0 0 0 999 V2000
1.7053 6.7841 -2.4297 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0365 5.8656 -1.4178 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1960 6.4534 -0.8383 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0782 7.7431 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1818 5.5575 -0.1918 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8376 4.7697 0.9317 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2614 4.2766 1.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4123 4.8710 2.7829 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2868 3.2706 1.3692 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8254 2.7611 2.7381 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7825 3.8819 3.0924 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9429 4.7264 1.8232 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5804 3.6547 0.8611 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2648 3.0954 -0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5333 3.8976 -1.1723 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6908 1.6472 -0.3649 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2027 1.7397 -0.5953 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8802 2.4042 0.5512 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2504 1.6763 1.6806 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9059 2.2555 2.7482 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2214 3.5787 2.7410 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8831 4.1900 3.8051 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8776 4.3389 1.6496 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2156 3.7398 0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1255 1.0292 -1.5438 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0540 1.9478 -2.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6418 -0.2779 -1.6952 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6711 -0.3570 -2.5599 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0099 -1.5498 -1.0816 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4538 -1.9350 -1.3242 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8158 -2.0479 -2.7276 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7440 -3.2522 -3.3777 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0712 -3.4008 -4.7095 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4873 -2.3462 -5.4543 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5682 -1.1179 -4.8199 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2449 -0.9569 -3.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6141 -1.6306 0.3050 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8665 -2.5700 1.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5270 -2.1448 2.3158 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5207 -4.0009 1.3914 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6002 -4.8990 1.8861 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9870 -4.4517 3.3111 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8594 -4.9851 1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6856 -4.5323 0.3463 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3037 -5.5215 -0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3444 -4.2153 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0165 -4.1624 -1.1158 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7036 -3.9330 1.1611 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0148 -5.2490 1.8050 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0658 -5.1518 2.8996 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2179 -6.3966 0.8739 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5223 -7.6312 1.7025 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7177 -3.2314 0.5884 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8126 -2.5320 0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9112 -1.3643 1.3909 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1696 -3.0991 0.5460 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3168 -3.6348 -0.8261 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3393 -4.7981 -0.8691 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7908 -2.6816 -1.8843 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1224 -4.2610 -1.2693 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2743 -2.3778 1.0985 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4589 -3.1721 1.5224 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3973 -0.9969 1.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7163 -0.6169 2.5374 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2160 0.1479 0.4173 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5262 0.5073 -0.1996 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6337 0.8980 0.6932 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3305 2.1183 1.5170 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8089 1.2984 -0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4695 1.2363 0.9981 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8762 2.3557 0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3830 3.4834 0.8583 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7926 2.5658 -0.5080 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5152 1.6067 -1.5887 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5152 1.2959 -2.6106 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7283 0.3883 -1.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9586 3.8853 -1.1557 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2983 4.0608 -1.7637 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0081 4.9001 -1.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8214 5.3397 -2.4387 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8073 6.8315 -2.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3242 7.8172 -2.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5169 6.3662 -3.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7810 5.8638 -0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9721 4.8195 -1.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7355 6.8547 -1.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8381 8.0044 0.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2650 8.5876 -0.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9762 7.6802 0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9132 6.3876 0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7853 4.4719 1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9168 2.3328 0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3412 1.8216 2.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9890 2.7108 3.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3696 4.5324 3.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7899 3.4808 3.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9536 5.1095 1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1984 5.5155 1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4656 1.1010 0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4205 2.3936 -1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6948 0.7968 -0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0253 0.6377 1.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1918 1.6761 3.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9016 4.2306 3.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1264 5.4019 1.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9871 4.3783 -0.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0395 2.4044 -2.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8363 1.3824 -3.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2139 2.6474 -2.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4449 -2.4030 -1.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1974 -1.4078 -0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5074 -3.0036 -0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4296 -4.1552 -2.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0017 -4.3754 -5.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7435 -2.4663 -6.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9008 -0.2795 -5.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2956 -0.0145 -2.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0069 -0.7802 0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7759 -4.0696 2.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1691 -5.9071 2.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2658 -5.3534 3.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1700 -3.8972 3.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8687 -3.7887 3.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5184 -4.0803 1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4960 -5.8211 1.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8438 -5.1447 0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9180 -4.9818 -1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7969 -6.3244 0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5233 -6.0420 -1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0849 -3.3761 1.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0769 -5.5360 2.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3914 -4.1083 3.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7892 -5.6897 3.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9729 -5.6983 2.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9089 -6.2551 0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2101 -6.6041 0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7427 -7.6935 2.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3436 -8.5270 1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5394 -7.6441 2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1228 -4.0797 1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3662 -4.4589 -0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0975 -5.4432 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2423 -5.3364 -1.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0236 -1.9038 -2.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7308 -2.1769 -1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8863 -3.1935 -2.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6245 -3.5440 -1.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3079 -3.0649 0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8078 -2.7622 2.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1631 -4.2043 1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5967 -0.2462 -0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8819 -0.2759 -0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3259 1.4063 -0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0464 0.0684 1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2306 2.4295 2.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5277 2.0013 2.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0429 2.9684 0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6654 2.2890 -0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7390 1.2768 0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9231 0.4965 -0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3718 1.1144 2.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7815 2.6251 0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6884 2.1455 -2.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5199 1.0280 -2.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5683 2.0876 -3.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1074 0.4068 -3.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8204 0.1928 -1.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3590 -0.4985 -1.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5264 0.5651 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1290 4.3483 -2.8391 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8300 4.9447 -1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9595 3.2229 -1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
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7 8 2 0 0 0 0
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13 14 1 0 0 0 0
14 15 2 0 0 0 0
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19 20 1 0 0 0 0
20 21 2 0 0 0 0
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21 23 1 0 0 0 0
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29 30 1 0 0 0 0
30 31 1 0 0 0 0
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38 39 2 0 0 0 0
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41 42 1 0 0 0 0
41 43 1 0 0 0 0
40 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
46 47 2 0 0 0 0
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48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
48 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
57 60 1 6 0 0 0
56 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
65 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
73 77 1 0 0 0 0
77 78 1 0 0 0 0
77 79 1 0 0 0 0
79 80 2 0 0 0 0
79 5 1 0 0 0 0
13 9 1 0 0 0 0
24 18 1 0 0 0 0
36 31 1 0 0 0 0
1 81 1 0 0 0 0
1 82 1 0 0 0 0
1 83 1 0 0 0 0
2 84 1 0 0 0 0
2 85 1 0 0 0 0
3 86 1 6 0 0 0
4 87 1 0 0 0 0
4 88 1 0 0 0 0
4 89 1 0 0 0 0
5 90 1 1 0 0 0
6 91 1 0 0 0 0
9 92 1 6 0 0 0
10 93 1 0 0 0 0
10 94 1 0 0 0 0
11 95 1 0 0 0 0
11 96 1 0 0 0 0
12 97 1 0 0 0 0
12 98 1 0 0 0 0
16 99 1 1 0 0 0
17100 1 0 0 0 0
17101 1 0 0 0 0
19102 1 0 0 0 0
20103 1 0 0 0 0
22104 1 0 0 0 0
23105 1 0 0 0 0
24106 1 0 0 0 0
26107 1 0 0 0 0
26108 1 0 0 0 0
26109 1 0 0 0 0
29110 1 6 0 0 0
30111 1 0 0 0 0
30112 1 0 0 0 0
32113 1 0 0 0 0
33114 1 0 0 0 0
34115 1 0 0 0 0
35116 1 0 0 0 0
36117 1 0 0 0 0
37118 1 0 0 0 0
40119 1 1 0 0 0
41120 1 1 0 0 0
42121 1 0 0 0 0
42122 1 0 0 0 0
42123 1 0 0 0 0
43124 1 0 0 0 0
43125 1 0 0 0 0
43126 1 0 0 0 0
45127 1 0 0 0 0
45128 1 0 0 0 0
45129 1 0 0 0 0
48130 1 1 0 0 0
49131 1 1 0 0 0
50132 1 0 0 0 0
50133 1 0 0 0 0
50134 1 0 0 0 0
51135 1 0 0 0 0
51136 1 0 0 0 0
52137 1 0 0 0 0
52138 1 0 0 0 0
52139 1 0 0 0 0
56140 1 1 0 0 0
58141 1 0 0 0 0
58142 1 0 0 0 0
58143 1 0 0 0 0
59144 1 0 0 0 0
59145 1 0 0 0 0
59146 1 0 0 0 0
60147 1 0 0 0 0
62148 1 0 0 0 0
62149 1 0 0 0 0
62150 1 0 0 0 0
65151 1 6 0 0 0
66152 1 0 0 0 0
66153 1 0 0 0 0
67154 1 1 0 0 0
68155 1 0 0 0 0
68156 1 0 0 0 0
68157 1 0 0 0 0
69158 1 0 0 0 0
69159 1 0 0 0 0
69160 1 0 0 0 0
70161 1 0 0 0 0
73162 1 1 0 0 0
74163 1 6 0 0 0
75164 1 0 0 0 0
75165 1 0 0 0 0
75166 1 0 0 0 0
76167 1 0 0 0 0
76168 1 0 0 0 0
76169 1 0 0 0 0
78170 1 0 0 0 0
78171 1 0 0 0 0
78172 1 0 0 0 0
M END
> <DATABASE_ID>
NP0022801
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(OC(=O)[C@@]([H])(N(C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C1=O)C([H])([H])C([H])([H])C2([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C60H92N8O12/c1-17-37(9)46-57(76)65(14)47(35(5)6)52(71)61-42(31-34(3)4)55(74)67(16)50(60(11,12)79)59(78)80-49(38(10)18-2)58(77)66(15)48(36(7)8)53(72)62-43(32-39-23-20-19-21-24-39)54(73)64(13)45(33-40-26-28-41(69)29-27-40)56(75)68-30-22-25-44(68)51(70)63-46/h19-21,23-24,26-29,34-38,42-50,69,79H,17-18,22,25,30-33H2,1-16H3,(H,61,71)(H,62,72)(H,63,70)/t37-,38-,42+,43+,44-,45-,46-,47+,48-,49-,50+/m0/s1
> <INCHI_KEY>
AZWNOPVZWSHWAA-URQULGPXSA-N
> <FORMULA>
C60H92N8O12
> <MOLECULAR_WEIGHT>
1117.44
> <EXACT_MASS>
1116.683470434
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
172
> <JCHEM_AVERAGE_POLARIZABILITY>
122.03245290737112
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,6R,9R,12S,15S,18S,21R,24S,29aS)-21-benzyl-3,15-bis[(2S)-butan-2-yl]-24-[(4-hydroxyphenyl)methyl]-12-(2-hydroxypropan-2-yl)-5,11,17,23-tetramethyl-9-(2-methylpropyl)-6,18-bis(propan-2-yl)-octacosahydropyrrolo[1,2-m]1-oxa-4,7,10,13,16,19,22,25-octaazacycloheptacosane-1,4,7,10,13,16,19,22,25-nonone
> <ALOGPS_LOGP>
4.73
> <JCHEM_LOGP>
5.420416980000003
> <ALOGPS_LOGS>
-5.02
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.900960957459604
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.501844119412564
> <JCHEM_PKA_STRONGEST_BASIC>
-2.5563327788401646
> <JCHEM_POLAR_SURFACE_AREA>
255.60999999999996
> <JCHEM_REFRACTIVITY>
301.68030000000016
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.06e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,6R,9R,12S,15S,18S,21R,24S,29aS)-21-benzyl-3,15-bis[(2S)-butan-2-yl]-24-[(4-hydroxyphenyl)methyl]-12-(2-hydroxypropan-2-yl)-6,18-diisopropyl-5,11,17,23-tetramethyl-9-(2-methylpropyl)-tetradecahydro-2H-pyrrolo[1,2-m]1-oxa-4,7,10,13,16,19,22,25-octaazacycloheptacosane-1,4,7,10,13,16,19,22,25-nonone
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0022801 (Aureobasidin S2a)
RDKit 3D
172175 0 0 0 0 0 0 0 0999 V2000
1.7053 6.7841 -2.4297 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0365 5.8656 -1.4178 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1960 6.4534 -0.8383 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0782 7.7431 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1818 5.5575 -0.1918 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8376 4.7697 0.9317 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2614 4.2766 1.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4123 4.8710 2.7829 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2868 3.2706 1.3692 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8254 2.7611 2.7381 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7825 3.8819 3.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9429 4.7264 1.8232 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5804 3.6547 0.8611 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2648 3.0954 -0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5333 3.8976 -1.1723 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6908 1.6472 -0.3649 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2027 1.7397 -0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8802 2.4042 0.5512 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2504 1.6763 1.6806 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9059 2.2555 2.7482 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2214 3.5787 2.7410 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8831 4.1900 3.8051 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8776 4.3389 1.6496 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2156 3.7398 0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1255 1.0292 -1.5438 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0540 1.9478 -2.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6418 -0.2779 -1.6952 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6711 -0.3570 -2.5599 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0099 -1.5498 -1.0816 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4538 -1.9350 -1.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8158 -2.0479 -2.7276 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7440 -3.2522 -3.3777 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0712 -3.4008 -4.7095 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4873 -2.3462 -5.4543 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5682 -1.1179 -4.8199 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2449 -0.9569 -3.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6141 -1.6306 0.3050 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8665 -2.5700 1.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5270 -2.1448 2.3158 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5207 -4.0009 1.3914 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6002 -4.8990 1.8861 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9870 -4.4517 3.3111 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8594 -4.9851 1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6856 -4.5323 0.3463 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3037 -5.5215 -0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3444 -4.2153 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0165 -4.1624 -1.1158 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7036 -3.9330 1.1611 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0148 -5.2490 1.8050 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0658 -5.1518 2.8996 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2179 -6.3966 0.8739 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5223 -7.6312 1.7025 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7177 -3.2314 0.5884 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8126 -2.5320 0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9112 -1.3643 1.3909 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1696 -3.0991 0.5460 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3168 -3.6348 -0.8261 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3393 -4.7981 -0.8691 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7908 -2.6816 -1.8843 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1224 -4.2610 -1.2693 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2743 -2.3778 1.0985 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4589 -3.1721 1.5224 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3973 -0.9969 1.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7163 -0.6169 2.5374 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2160 0.1479 0.4173 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5262 0.5073 -0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6337 0.8980 0.6932 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3305 2.1183 1.5170 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8089 1.2984 -0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4695 1.2363 0.9981 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8762 2.3557 0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3830 3.4834 0.8583 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7926 2.5658 -0.5080 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5152 1.6067 -1.5887 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5152 1.2959 -2.6106 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7283 0.3883 -1.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9586 3.8853 -1.1557 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2983 4.0608 -1.7637 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0081 4.9001 -1.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8214 5.3397 -2.4387 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8073 6.8315 -2.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3242 7.8172 -2.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5169 6.3662 -3.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7810 5.8638 -0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9721 4.8195 -1.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7355 6.8547 -1.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8381 8.0044 0.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2650 8.5876 -0.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9762 7.6802 0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9132 6.3876 0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7853 4.4719 1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9168 2.3328 0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3412 1.8216 2.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9890 2.7108 3.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0022801 (Aureobasidin S2a)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 1.705 6.784 -2.430 0.00 0.00 C+0 HETATM 2 C UNK 0 1.036 5.866 -1.418 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.196 6.453 -0.838 0.00 0.00 C+0 HETATM 4 C UNK 0 0.078 7.743 -0.088 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.182 5.558 -0.192 0.00 0.00 C+0 HETATM 6 N UNK 0 -0.838 4.770 0.932 0.00 0.00 N+0 HETATM 7 C UNK 0 0.261 4.277 1.610 0.00 0.00 C+0 HETATM 8 O UNK 0 0.412 4.871 2.783 0.00 0.00 O+0 HETATM 9 C UNK 0 1.287 3.271 1.369 0.00 0.00 C+0 HETATM 10 C UNK 0 1.825 2.761 2.738 0.00 0.00 C+0 HETATM 11 C UNK 0 2.783 3.882 3.092 0.00 0.00 C+0 HETATM 12 C UNK 0 2.943 4.726 1.823 0.00 0.00 C+0 HETATM 13 N UNK 0 2.580 3.655 0.861 0.00 0.00 N+0 HETATM 14 C UNK 0 3.265 3.095 -0.235 0.00 0.00 C+0 HETATM 15 O UNK 0 3.533 3.898 -1.172 0.00 0.00 O+0 HETATM 16 C UNK 0 3.691 1.647 -0.365 0.00 0.00 C+0 HETATM 17 C UNK 0 5.203 1.740 -0.595 0.00 0.00 C+0 HETATM 18 C UNK 0 5.880 2.404 0.551 0.00 0.00 C+0 HETATM 19 C UNK 0 6.250 1.676 1.681 0.00 0.00 C+0 HETATM 20 C UNK 0 6.906 2.256 2.748 0.00 0.00 C+0 HETATM 21 C UNK 0 7.221 3.579 2.741 0.00 0.00 C+0 HETATM 22 O UNK 0 7.883 4.190 3.805 0.00 0.00 O+0 HETATM 23 C UNK 0 6.878 4.339 1.650 0.00 0.00 C+0 HETATM 24 C UNK 0 6.216 3.740 0.578 0.00 0.00 C+0 HETATM 25 N UNK 0 3.126 1.029 -1.544 0.00 0.00 N+0 HETATM 26 C UNK 0 3.054 1.948 -2.711 0.00 0.00 C+0 HETATM 27 C UNK 0 2.642 -0.278 -1.695 0.00 0.00 C+0 HETATM 28 O UNK 0 1.671 -0.357 -2.560 0.00 0.00 O+0 HETATM 29 C UNK 0 3.010 -1.550 -1.082 0.00 0.00 C+0 HETATM 30 C UNK 0 4.454 -1.935 -1.324 0.00 0.00 C+0 HETATM 31 C UNK 0 4.816 -2.048 -2.728 0.00 0.00 C+0 HETATM 32 C UNK 0 4.744 -3.252 -3.378 0.00 0.00 C+0 HETATM 33 C UNK 0 5.071 -3.401 -4.710 0.00 0.00 C+0 HETATM 34 C UNK 0 5.487 -2.346 -5.454 0.00 0.00 C+0 HETATM 35 C UNK 0 5.568 -1.118 -4.820 0.00 0.00 C+0 HETATM 36 C UNK 0 5.245 -0.957 -3.494 0.00 0.00 C+0 HETATM 37 N UNK 0 2.614 -1.631 0.305 0.00 0.00 N+0 HETATM 38 C UNK 0 2.866 -2.570 1.283 0.00 0.00 C+0 HETATM 39 O UNK 0 3.527 -2.145 2.316 0.00 0.00 O+0 HETATM 40 C UNK 0 2.521 -4.001 1.391 0.00 0.00 C+0 HETATM 41 C UNK 0 3.600 -4.899 1.886 0.00 0.00 C+0 HETATM 42 C UNK 0 3.987 -4.452 3.311 0.00 0.00 C+0 HETATM 43 C UNK 0 4.859 -4.985 1.130 0.00 0.00 C+0 HETATM 44 N UNK 0 1.686 -4.532 0.346 0.00 0.00 N+0 HETATM 45 C UNK 0 2.304 -5.521 -0.555 0.00 0.00 C+0 HETATM 46 C UNK 0 0.344 -4.215 0.104 0.00 0.00 C+0 HETATM 47 O UNK 0 -0.017 -4.162 -1.116 0.00 0.00 O+0 HETATM 48 C UNK 0 -0.704 -3.933 1.161 0.00 0.00 C+0 HETATM 49 C UNK 0 -1.015 -5.249 1.805 0.00 0.00 C+0 HETATM 50 C UNK 0 -2.066 -5.152 2.900 0.00 0.00 C+0 HETATM 51 C UNK 0 -1.218 -6.397 0.874 0.00 0.00 C+0 HETATM 52 C UNK 0 -1.522 -7.631 1.702 0.00 0.00 C+0 HETATM 53 O UNK 0 -1.718 -3.231 0.588 0.00 0.00 O+0 HETATM 54 C UNK 0 -2.813 -2.532 0.862 0.00 0.00 C+0 HETATM 55 O UNK 0 -2.911 -1.364 1.391 0.00 0.00 O+0 HETATM 56 C UNK 0 -4.170 -3.099 0.546 0.00 0.00 C+0 HETATM 57 C UNK 0 -4.317 -3.635 -0.826 0.00 0.00 C+0 HETATM 58 C UNK 0 -5.339 -4.798 -0.869 0.00 0.00 C+0 HETATM 59 C UNK 0 -4.791 -2.682 -1.884 0.00 0.00 C+0 HETATM 60 O UNK 0 -3.122 -4.261 -1.269 0.00 0.00 O+0 HETATM 61 N UNK 0 -5.274 -2.378 1.099 0.00 0.00 N+0 HETATM 62 C UNK 0 -6.459 -3.172 1.522 0.00 0.00 C+0 HETATM 63 C UNK 0 -5.397 -0.997 1.341 0.00 0.00 C+0 HETATM 64 O UNK 0 -5.716 -0.617 2.537 0.00 0.00 O+0 HETATM 65 C UNK 0 -5.216 0.148 0.417 0.00 0.00 C+0 HETATM 66 C UNK 0 -6.526 0.507 -0.200 0.00 0.00 C+0 HETATM 67 C UNK 0 -7.634 0.898 0.693 0.00 0.00 C+0 HETATM 68 C UNK 0 -7.330 2.118 1.517 0.00 0.00 C+0 HETATM 69 C UNK 0 -8.809 1.298 -0.216 0.00 0.00 C+0 HETATM 70 N UNK 0 -4.470 1.236 0.998 0.00 0.00 N+0 HETATM 71 C UNK 0 -3.876 2.356 0.444 0.00 0.00 C+0 HETATM 72 O UNK 0 -4.383 3.483 0.858 0.00 0.00 O+0 HETATM 73 C UNK 0 -2.793 2.566 -0.508 0.00 0.00 C+0 HETATM 74 C UNK 0 -2.515 1.607 -1.589 0.00 0.00 C+0 HETATM 75 C UNK 0 -3.515 1.296 -2.611 0.00 0.00 C+0 HETATM 76 C UNK 0 -1.728 0.388 -1.074 0.00 0.00 C+0 HETATM 77 N UNK 0 -2.959 3.885 -1.156 0.00 0.00 N+0 HETATM 78 C UNK 0 -4.298 4.061 -1.764 0.00 0.00 C+0 HETATM 79 C UNK 0 -2.008 4.900 -1.239 0.00 0.00 C+0 HETATM 80 O UNK 0 -1.821 5.340 -2.439 0.00 0.00 O+0 HETATM 81 H UNK 0 2.807 6.832 -2.314 0.00 0.00 H+0 HETATM 82 H UNK 0 1.324 7.817 -2.325 0.00 0.00 H+0 HETATM 83 H UNK 0 1.517 6.366 -3.440 0.00 0.00 H+0 HETATM 84 H UNK 0 1.781 5.864 -0.558 0.00 0.00 H+0 HETATM 85 H UNK 0 0.972 4.819 -1.736 0.00 0.00 H+0 HETATM 86 H UNK 0 -0.736 6.855 -1.782 0.00 0.00 H+0 HETATM 87 H UNK 0 -0.838 8.004 0.470 0.00 0.00 H+0 HETATM 88 H UNK 0 0.265 8.588 -0.781 0.00 0.00 H+0 HETATM 89 H UNK 0 0.976 7.680 0.563 0.00 0.00 H+0 HETATM 90 H UNK 0 -1.913 6.388 0.236 0.00 0.00 H+0 HETATM 91 H UNK 0 -1.785 4.472 1.446 0.00 0.00 H+0 HETATM 92 H UNK 0 0.917 2.333 0.894 0.00 0.00 H+0 HETATM 93 H UNK 0 2.341 1.822 2.549 0.00 0.00 H+0 HETATM 94 H UNK 0 0.989 2.711 3.460 0.00 0.00 H+0 HETATM 95 H UNK 0 2.370 4.532 3.865 0.00 0.00 H+0 HETATM 96 H UNK 0 3.790 3.481 3.360 0.00 0.00 H+0 HETATM 97 H UNK 0 3.954 5.109 1.712 0.00 0.00 H+0 HETATM 98 H UNK 0 2.198 5.516 1.714 0.00 0.00 H+0 HETATM 99 H UNK 0 3.466 1.101 0.554 0.00 0.00 H+0 HETATM 100 H UNK 0 5.420 2.394 -1.472 0.00 0.00 H+0 HETATM 101 H UNK 0 5.695 0.797 -0.763 0.00 0.00 H+0 HETATM 102 H UNK 0 6.025 0.638 1.732 0.00 0.00 H+0 HETATM 103 H UNK 0 7.192 1.676 3.628 0.00 0.00 H+0 HETATM 104 H UNK 0 8.902 4.231 3.822 0.00 0.00 H+0 HETATM 105 H UNK 0 7.126 5.402 1.633 0.00 0.00 H+0 HETATM 106 H UNK 0 5.987 4.378 -0.238 0.00 0.00 H+0 HETATM 107 H UNK 0 4.040 2.404 -2.900 0.00 0.00 H+0 HETATM 108 H UNK 0 2.836 1.382 -3.656 0.00 0.00 H+0 HETATM 109 H UNK 0 2.214 2.647 -2.608 0.00 0.00 H+0 HETATM 110 H UNK 0 2.445 -2.403 -1.569 0.00 0.00 H+0 HETATM 111 H UNK 0 5.197 -1.408 -0.756 0.00 0.00 H+0 HETATM 112 H UNK 0 4.507 -3.004 -0.914 0.00 0.00 H+0 HETATM 113 H UNK 0 4.430 -4.155 -2.874 0.00 0.00 H+0 HETATM 114 H UNK 0 5.002 -4.375 -5.191 0.00 0.00 H+0 HETATM 115 H UNK 0 5.744 -2.466 -6.499 0.00 0.00 H+0 HETATM 116 H UNK 0 5.901 -0.280 -5.420 0.00 0.00 H+0 HETATM 117 H UNK 0 5.296 -0.015 -2.973 0.00 0.00 H+0 HETATM 118 H UNK 0 2.007 -0.780 0.604 0.00 0.00 H+0 HETATM 119 H UNK 0 1.776 -4.070 2.304 0.00 0.00 H+0 HETATM 120 H UNK 0 3.169 -5.907 2.006 0.00 0.00 H+0 HETATM 121 H UNK 0 4.266 -5.353 3.897 0.00 0.00 H+0 HETATM 122 H UNK 0 3.170 -3.897 3.778 0.00 0.00 H+0 HETATM 123 H UNK 0 4.869 -3.789 3.231 0.00 0.00 H+0 HETATM 124 H UNK 0 5.518 -4.080 1.307 0.00 0.00 H+0 HETATM 125 H UNK 0 5.496 -5.821 1.554 0.00 0.00 H+0 HETATM 126 H UNK 0 4.844 -5.145 0.068 0.00 0.00 H+0 HETATM 127 H UNK 0 2.918 -4.982 -1.276 0.00 0.00 H+0 HETATM 128 H UNK 0 2.797 -6.324 0.014 0.00 0.00 H+0 HETATM 129 H UNK 0 1.523 -6.042 -1.165 0.00 0.00 H+0 HETATM 130 H UNK 0 -0.085 -3.376 1.938 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.077 -5.536 2.390 0.00 0.00 H+0 HETATM 132 H UNK 0 -2.391 -4.108 3.057 0.00 0.00 H+0 HETATM 133 H UNK 0 -1.789 -5.690 3.820 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.973 -5.698 2.515 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.909 -6.255 0.053 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.210 -6.604 0.404 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.743 -7.694 2.489 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.344 -8.527 1.041 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.539 -7.644 2.105 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.123 -4.080 1.193 0.00 0.00 H+0 HETATM 141 H UNK 0 -6.366 -4.459 -0.789 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.098 -5.443 -0.006 0.00 0.00 H+0 HETATM 143 H UNK 0 -5.242 -5.336 -1.836 0.00 0.00 H+0 HETATM 144 H UNK 0 -4.024 -1.904 -2.047 0.00 0.00 H+0 HETATM 145 H UNK 0 -5.731 -2.177 -1.620 0.00 0.00 H+0 HETATM 146 H UNK 0 -4.886 -3.193 -2.880 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.624 -3.544 -1.734 0.00 0.00 H+0 HETATM 148 H UNK 0 -7.308 -3.065 0.860 0.00 0.00 H+0 HETATM 149 H UNK 0 -6.808 -2.762 2.519 0.00 0.00 H+0 HETATM 150 H UNK 0 -6.163 -4.204 1.723 0.00 0.00 H+0 HETATM 151 H UNK 0 -4.597 -0.246 -0.416 0.00 0.00 H+0 HETATM 152 H UNK 0 -6.882 -0.276 -0.878 0.00 0.00 H+0 HETATM 153 H UNK 0 -6.326 1.406 -0.867 0.00 0.00 H+0 HETATM 154 H UNK 0 -8.046 0.068 1.307 0.00 0.00 H+0 HETATM 155 H UNK 0 -8.231 2.430 2.125 0.00 0.00 H+0 HETATM 156 H UNK 0 -6.528 2.001 2.252 0.00 0.00 H+0 HETATM 157 H UNK 0 -7.043 2.968 0.841 0.00 0.00 H+0 HETATM 158 H UNK 0 -8.665 2.289 -0.647 0.00 0.00 H+0 HETATM 159 H UNK 0 -9.739 1.277 0.372 0.00 0.00 H+0 HETATM 160 H UNK 0 -8.923 0.497 -0.996 0.00 0.00 H+0 HETATM 161 H UNK 0 -4.372 1.114 2.074 0.00 0.00 H+0 HETATM 162 H UNK 0 -1.782 2.625 0.034 0.00 0.00 H+0 HETATM 163 H UNK 0 -1.688 2.146 -2.189 0.00 0.00 H+0 HETATM 164 H UNK 0 -4.520 1.028 -2.359 0.00 0.00 H+0 HETATM 165 H UNK 0 -3.568 2.088 -3.414 0.00 0.00 H+0 HETATM 166 H UNK 0 -3.107 0.407 -3.192 0.00 0.00 H+0 HETATM 167 H UNK 0 -0.820 0.193 -1.649 0.00 0.00 H+0 HETATM 168 H UNK 0 -2.359 -0.499 -1.154 0.00 0.00 H+0 HETATM 169 H UNK 0 -1.526 0.565 0.008 0.00 0.00 H+0 HETATM 170 H UNK 0 -4.129 4.348 -2.839 0.00 0.00 H+0 HETATM 171 H UNK 0 -4.830 4.945 -1.326 0.00 0.00 H+0 HETATM 172 H UNK 0 -4.960 3.223 -1.622 0.00 0.00 H+0 CONECT 1 2 81 82 83 CONECT 2 1 3 84 85 CONECT 3 2 4 5 86 CONECT 4 3 87 88 89 CONECT 5 3 6 79 90 CONECT 6 5 7 91 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 13 92 CONECT 10 9 11 93 94 CONECT 11 10 12 95 96 CONECT 12 11 13 97 98 CONECT 13 12 14 9 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 25 99 CONECT 17 16 18 100 101 CONECT 18 17 19 24 CONECT 19 18 20 102 CONECT 20 19 21 103 CONECT 21 20 22 23 CONECT 22 21 104 CONECT 23 21 24 105 CONECT 24 23 18 106 CONECT 25 16 26 27 CONECT 26 25 107 108 109 CONECT 27 25 28 29 CONECT 28 27 CONECT 29 27 30 37 110 CONECT 30 29 31 111 112 CONECT 31 30 32 36 CONECT 32 31 33 113 CONECT 33 32 34 114 CONECT 34 33 35 115 CONECT 35 34 36 116 CONECT 36 35 31 117 CONECT 37 29 38 118 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 44 119 CONECT 41 40 42 43 120 CONECT 42 41 121 122 123 CONECT 43 41 124 125 126 CONECT 44 40 45 46 CONECT 45 44 127 128 129 CONECT 46 44 47 48 CONECT 47 46 CONECT 48 46 49 53 130 CONECT 49 48 50 51 131 CONECT 50 49 132 133 134 CONECT 51 49 52 135 136 CONECT 52 51 137 138 139 CONECT 53 48 54 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 61 140 CONECT 57 56 58 59 60 CONECT 58 57 141 142 143 CONECT 59 57 144 145 146 CONECT 60 57 147 CONECT 61 56 62 63 CONECT 62 61 148 149 150 CONECT 63 61 64 65 CONECT 64 63 CONECT 65 63 66 70 151 CONECT 66 65 67 152 153 CONECT 67 66 68 69 154 CONECT 68 67 155 156 157 CONECT 69 67 158 159 160 CONECT 70 65 71 161 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 77 162 CONECT 74 73 75 76 163 CONECT 75 74 164 165 166 CONECT 76 74 167 168 169 CONECT 77 73 78 79 CONECT 78 77 170 171 172 CONECT 79 77 80 5 CONECT 80 79 CONECT 81 1 CONECT 82 1 CONECT 83 1 CONECT 84 2 CONECT 85 2 CONECT 86 3 CONECT 87 4 CONECT 88 4 CONECT 89 4 CONECT 90 5 CONECT 91 6 CONECT 92 9 CONECT 93 10 CONECT 94 10 CONECT 95 11 CONECT 96 11 CONECT 97 12 CONECT 98 12 CONECT 99 16 CONECT 100 17 CONECT 101 17 CONECT 102 19 CONECT 103 20 CONECT 104 22 CONECT 105 23 CONECT 106 24 CONECT 107 26 CONECT 108 26 CONECT 109 26 CONECT 110 29 CONECT 111 30 CONECT 112 30 CONECT 113 32 CONECT 114 33 CONECT 115 34 CONECT 116 35 CONECT 117 36 CONECT 118 37 CONECT 119 40 CONECT 120 41 CONECT 121 42 CONECT 122 42 CONECT 123 42 CONECT 124 43 CONECT 125 43 CONECT 126 43 CONECT 127 45 CONECT 128 45 CONECT 129 45 CONECT 130 48 CONECT 131 49 CONECT 132 50 CONECT 133 50 CONECT 134 50 CONECT 135 51 CONECT 136 51 CONECT 137 52 CONECT 138 52 CONECT 139 52 CONECT 140 56 CONECT 141 58 CONECT 142 58 CONECT 143 58 CONECT 144 59 CONECT 145 59 CONECT 146 59 CONECT 147 60 CONECT 148 62 CONECT 149 62 CONECT 150 62 CONECT 151 65 CONECT 152 66 CONECT 153 66 CONECT 154 67 CONECT 155 68 CONECT 156 68 CONECT 157 68 CONECT 158 69 CONECT 159 69 CONECT 160 69 CONECT 161 70 CONECT 162 73 CONECT 163 74 CONECT 164 75 CONECT 165 75 CONECT 166 75 CONECT 167 76 CONECT 168 76 CONECT 169 76 CONECT 170 78 CONECT 171 78 CONECT 172 78 MASTER 0 0 0 0 0 0 0 0 172 0 350 0 END SMILES for NP0022801 (Aureobasidin S2a)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(OC(=O)[C@@]([H])(N(C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C1=O)C([H])([H])C([H])([H])C2([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H] INCHI for NP0022801 (Aureobasidin S2a)InChI=1S/C60H92N8O12/c1-17-37(9)46-57(76)65(14)47(35(5)6)52(71)61-42(31-34(3)4)55(74)67(16)50(60(11,12)79)59(78)80-49(38(10)18-2)58(77)66(15)48(36(7)8)53(72)62-43(32-39-23-20-19-21-24-39)54(73)64(13)45(33-40-26-28-41(69)29-27-40)56(75)68-30-22-25-44(68)51(70)63-46/h19-21,23-24,26-29,34-38,42-50,69,79H,17-18,22,25,30-33H2,1-16H3,(H,61,71)(H,62,72)(H,63,70)/t37-,38-,42+,43+,44-,45-,46-,47+,48-,49-,50+/m0/s1 3D Structure for NP0022801 (Aureobasidin S2a) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C60H92N8O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1117.4400 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1116.68347 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S,6R,9R,12S,15S,18S,21R,24S,29aS)-21-benzyl-3,15-bis[(2S)-butan-2-yl]-24-[(4-hydroxyphenyl)methyl]-12-(2-hydroxypropan-2-yl)-5,11,17,23-tetramethyl-9-(2-methylpropyl)-6,18-bis(propan-2-yl)-octacosahydropyrrolo[1,2-m]1-oxa-4,7,10,13,16,19,22,25-octaazacycloheptacosane-1,4,7,10,13,16,19,22,25-nonone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S,6R,9R,12S,15S,18S,21R,24S,29aS)-21-benzyl-3,15-bis[(2S)-butan-2-yl]-24-[(4-hydroxyphenyl)methyl]-12-(2-hydroxypropan-2-yl)-6,18-diisopropyl-5,11,17,23-tetramethyl-9-(2-methylpropyl)-tetradecahydro-2H-pyrrolo[1,2-m]1-oxa-4,7,10,13,16,19,22,25-octaazacycloheptacosane-1,4,7,10,13,16,19,22,25-nonone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=C(O)C=C2)N(C)C(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](OC(=O)[C@@H](N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C(C)C)N(C)C1=O)C(C)(C)O)[C@@H](C)CC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H92N8O12/c1-17-37(9)46-57(76)65(14)47(35(5)6)52(71)61-42(31-34(3)4)55(74)67(16)50(60(11,12)79)59(78)80-49(38(10)18-2)58(77)66(15)48(36(7)8)53(72)62-43(32-39-23-20-19-21-24-39)54(73)64(13)45(33-40-26-28-41(69)29-27-40)56(75)68-30-22-25-44(68)51(70)63-46/h19-21,23-24,26-29,34-38,42-50,69,79H,17-18,22,25,30-33H2,1-16H3,(H,61,71)(H,62,72)(H,63,70)/t37-,38-,42+,43+,44-,45-,46-,47+,48-,49-,50+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AZWNOPVZWSHWAA-URQULGPXSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Species Where Detected |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Peptidomimetics | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Depsipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Cyclic depsipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA020605 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78442893 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139588891 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
